(6R)-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

C18H18F5N5O2 — CID 159278489

IUPAC(6R)-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
SMILESC[C@@H]1Cn2ncc(C(=O)C[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1cc(F)nc(F)c1
InChIInChI=1S/C18H18F5N5O2/c1-9(18(21,22)23)3-14(29)12-6-24-28-7-10(2)27(8-13(12)28)17(30)25-11-4-15(19)26-16(20)5-11/h4-6,9-10H,3,7-8H2,1-2H3,(H,25,26,30)/t9-,10+/m0/s1
InChIKeyKYPOYOOQLJPOMM-VHSXEESVSA-N
MW431.37 g/mol
LogP3.76
Rot. Bonds4

About (6R)-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

(6R)-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 (PubChem CID 159278489) has the molecular formula C18H18F5N5O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is (6R)-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.

Molecular Properties

Compound Name(6R)-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
PubChem CID159278489
Molecular FormulaC18H18F5N5O2
Molecular Weight431.37 g/mol
Exact Mass431.14
IUPAC Name(6R)-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
SMILESC[C@@H]1Cn2ncc(C(=O)C[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1cc(F)nc(F)c1
InChIInChI=1S/C18H18F5N5O2/c1-9(18(21,22)23)3-14(29)12-6-24-28-7-10(2)27(8-13(12)28)17(30)25-11-4-15(19)26-16(20)5-11/h4-6,9-10H,3,7-8H2,1-2H3,(H,25,26,30)/t9-,10+/m0/s1
InChIKeyKYPOYOOQLJPOMM-VHSXEESVSA-N
XLogP3.76
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1,3,10-trimethylpyrimido[4',5':3,4]pyrrolo[1,2-b]pyridazine-2,4(1H,3H)-dione
CID 753710
N-[[6-(1,5-dimethylpyrazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 90013255
N-[[6-(1,3-dimethylpyrazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 118621278
CID 137452620
CID 137452620
(6S)-5-N-(2,6-difluoro-4-pyridinyl)-6-methyl-3-N-[(2R)-1,1,1-trifluoropropan-2-yl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
CID 137452631
CID 137452722
CID 137452722
2-[5-methyl-4-[4-(4,4,4-trifluorobutanoyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049815
GPR52 receptor modulator 1
CID 156735500
(5R,7S)-N-[(4-fluorophenyl)methyl]-5-(5-methyl-2-pyridinyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136234640
4-[[(3R,4R)-3-ethyl-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 91937368
US9598423, Example 87
CID 118061659
US9598423, Example 90
CID 118062568

Frequently Asked Questions

What is the IUPAC name of (6R)-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?
The IUPAC name of (6R)-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 (CID 159278489) is (6R)-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.
What is the SMILES notation for (6R)-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?
The canonical SMILES for (6R)-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 is C[C@@H]1Cn2ncc(C(=O)C[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1cc(F)nc(F)c1.
What is the InChIKey of (6R)-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?
The InChIKey is KYPOYOOQLJPOMM-VHSXEESVSA-N. The full InChI is InChI=1S/C18H18F5N5O2/c1-9(18(21,22)23)3-14(29)12-6-24-28-7-10(2)27(8-13(12)28)17(30)25-11-4-15(19)26-16(20)5-11/h4-6,9-10H,3,7-8H2,1-2H3,(H,25,26,30)/t9-,10+/m0/s1.
What are the key properties of (6R)-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?
(6R)-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 has a molecular weight of 431.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-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 is sourced from PubChem (CID 159278489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).