(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)

C59H50F10N12O7 — CID 161073533

IUPAC(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)
SMILESC[C@H]1Cn2ncc(C(=O)Cc3ccc(F)c(F)c3)c2CN1C(=O)Nc1ccc(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)Cc3ccc(F)c(F)c3)c2CN1C(=O)Nc1ccc(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)O)c2CN1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/2C22H18F4N4O2.C15H14F2N4O3/c2*1-12-10-30-20(11-29(12)22(32)28-14-3-5-17(24)19(26)8-14)15(9-27-30)21(31)7-13-2-4-16(23)18(25)6-13;1-8-6-21-13(10(5-18-21)14(22)23)7-20(8)15(24)19-9-2-3-11(16)12(17)4-9/h2*2-6,8-9,12H,7,10-11H2,1H3,(H,28,32);2-5,8H,6-7H2,1H3,(H,19,24)(H,22,23)/t2*12-;8-/m000/s1
InChIKeyUEYVHJNFVRUNBR-WKJAVKEUSA-N
MW1229.11 g/mol
LogP10.90
Rot. Bonds10

About (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)

(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) (PubChem CID 161073533) has the molecular formula C59H50F10N12O7 and a molecular weight of 1229.11 g/mol. Its IUPAC name is (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide).

Molecular Properties

Compound Name(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)
PubChem CID161073533
Molecular FormulaC59H50F10N12O7
Molecular Weight1229.11 g/mol
Exact Mass1228.38
IUPAC Name(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)
SMILESC[C@H]1Cn2ncc(C(=O)Cc3ccc(F)c(F)c3)c2CN1C(=O)Nc1ccc(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)Cc3ccc(F)c(F)c3)c2CN1C(=O)Nc1ccc(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)O)c2CN1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/2C22H18F4N4O2.C15H14F2N4O3/c2*1-12-10-30-20(11-29(12)22(32)28-14-3-5-17(24)19(26)8-14)15(9-27-30)21(31)7-13-2-4-16(23)18(25)6-13;1-8-6-21-13(10(5-18-21)14(22)23)7-20(8)15(24)19-9-2-3-11(16)12(17)4-9/h2*2-6,8-9,12H,7,10-11H2,1H3,(H,28,32);2-5,8H,6-7H2,1H3,(H,19,24)(H,22,23)/t2*12-;8-/m000/s1
InChIKeyUEYVHJNFVRUNBR-WKJAVKEUSA-N
XLogP10.90
TPSA221.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.11
LogP ≤ 510.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) with MolForge

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Related Compounds

2,6-difluoro-4-isocyanatopyridine;2,6-difluoropyridin-4-amine;bis((6S)-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2,2,2-trifluoroacetic acid;(3S)-4,4,4-trifluoro-3-methyl-1-[(6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]butan-1-one
CID 157253905
5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis(N-(3-cyano-4-fluorophenyl)-3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3-cyano-4-fluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 157288051
bis((6S)-3-(3,3-dimethylbutanoyl)-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl (6S)-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl (6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2-methylpropan-2-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;2,2,2-trifluoroacetic acid;3,4,5-trifluoroaniline
CID 160261160
methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-3-carboxylate;methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;2,2,2-trifluoroacetic acid;bis(3-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)
CID 161180276
(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-(3,3-dimethylbutanoyl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);2-methylpropan-2-amine
CID 157640392
bis((6S)-6-methyl-3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);3-methyloxetan-3-amine;(6S)-6-methyl-5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 158579954
(2R)-butan-2-amine;bis(3-[(3R)-3-methylpentanoyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 160588891
(3S)-oxolan-3-amine;bis(3-[2-[(3R)-oxolan-3-yl]acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;hydrochloride
CID 160739870
bis(3-[2-(3-methyloxetan-3-yl)acetyl]-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide);methyl 5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylate;5-[(3,4,5-trifluorophenyl)carbamoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid
CID 161017327
(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-6-methyl-3-[2-[(3R)-oxolan-3-yl]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)
CID 162223036
5-[4-(2,4-Difluorophenyl)-3-oxobutyl]-7-fluoro-1-methylpyrazolo[4,5-c]quinolin-4-one;7-fluoro-5-[4-(2-fluoro-4-trimethylstannylphenyl)-3-oxobutyl]-1-methylpyrazolo[4,5-c]quinolin-4-one;2-fluoro-4-iodoaniline;3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid;2-fluoro-4-trimethylstannylaniline
CID 163776637
benzyl 2,3,3-trideuterioprop-2-enoate;deuterio 2,3,3-trideuterioprop-2-enoate;7-fluoro-1-methyl-5H-pyrazolo[4,5-c]quinolin-4-one;7-fluoro-1-methyl-5-[1,1,2-trideuterio-4-(2,4-difluorophenyl)-3-oxobutyl]pyrazolo[4,5-c]quinolin-4-one;2,3,3-trideuterio-3-(7-fluoro-1-methyl-4-oxopyrazolo[4,5-c]quinolin-5-yl)propanoic acid
CID 163780700

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)?
The IUPAC name of (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) (CID 161073533) is (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide).
What is the SMILES notation for (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)?
The canonical SMILES for (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) is C[C@H]1Cn2ncc(C(=O)Cc3ccc(F)c(F)c3)c2CN1C(=O)Nc1ccc(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)Cc3ccc(F)c(F)c3)c2CN1C(=O)Nc1ccc(F)c(F)c1.C[C@H]1Cn2ncc(C(=O)O)c2CN1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)?
The InChIKey is UEYVHJNFVRUNBR-WKJAVKEUSA-N. The full InChI is InChI=1S/2C22H18F4N4O2.C15H14F2N4O3/c2*1-12-10-30-20(11-29(12)22(32)28-14-3-5-17(24)19(26)8-14)15(9-27-30)21(31)7-13-2-4-16(23)18(25)6-13;1-8-6-21-13(10(5-18-21)14(22)23)7-20(8)15(24)19-9-2-3-11(16)12(17)4-9/h2*2-6,8-9,12H,7,10-11H2,1H3,(H,28,32);2-5,8H,6-7H2,1H3,(H,19,24)(H,22,23)/t2*12-;8-/m000/s1.
What are the key properties of (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide)?
(6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) has a molecular weight of 1229.11 g/mol, XLogP of 10.90, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(3,4-difluorophenyl)carbamoyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxylic acid;bis((6S)-N-(3,4-difluorophenyl)-3-[2-(3,4-difluorophenyl)acetyl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide) is sourced from PubChem (CID 161073533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).