(4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

C25H27F2N7O — CID 130437109

IUPAC(4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESC[C@@H]1CCN(C)c2ccc(-c3cccc(N4CCC(F)(F)C4)c3)nc2N1C(=O)Nc1cnccn1
InChIInChI=1S/C25H27F2N7O/c1-17-8-12-32(2)21-7-6-20(18-4-3-5-19(14-18)33-13-9-25(26,27)16-33)30-23(21)34(17)24(35)31-22-15-28-10-11-29-22/h3-7,10-11,14-15,17H,8-9,12-13,16H2,1-2H3,(H,29,31,35)/t17-/m1/s1
InChIKeyMGQRNSGZYCXUAR-QGZVFWFLSA-N
MW479.54 g/mol
LogP4.65
Rot. Bonds3

About (4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide

(4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (PubChem CID 130437109) has the molecular formula C25H27F2N7O and a molecular weight of 479.54 g/mol. Its IUPAC name is (4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
PubChem CID130437109
Molecular FormulaC25H27F2N7O
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Name(4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
SMILESC[C@@H]1CCN(C)c2ccc(-c3cccc(N4CCC(F)(F)C4)c3)nc2N1C(=O)Nc1cnccn1
InChIInChI=1S/C25H27F2N7O/c1-17-8-12-32(2)21-7-6-20(18-4-3-5-19(14-18)33-13-9-25(26,27)16-33)30-23(21)34(17)24(35)31-22-15-28-10-11-29-22/h3-7,10-11,14-15,17H,8-9,12-13,16H2,1-2H3,(H,29,31,35)/t17-/m1/s1
InChIKeyMGQRNSGZYCXUAR-QGZVFWFLSA-N
XLogP4.65
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide with MolForge

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Related Compounds

(9S)-5-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969137
(4R)-7-(2-fluoro-4-pyridinyl)-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130436643
(4R)-1,4-dimethyl-N-pyridin-3-yl-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130436988
(9S)-5-(3-chlorophenyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969040
(9S)-5-[3-(methanesulfonamido)phenyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969259
(4R)-7-(3-cyanophenyl)-4-methyl-N-pyrazin-2-yl-1,2,3,4-tetrahydropyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 118124808
(9R)-5-[2-(methylamino)-4-pyridinyl]-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 163685224
(4R)-1,4-dimethyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide
CID 130437291
2-(5-fluoro-3-pyridinyl)-5-methyl-N-pyrazin-2-yl-6,7,8,9-tetrahydropyrido[2,3-b][1,4]diazocine-10-carboxamide
CID 137400605
(9S)-N-pyridin-2-yl-5-(3-pyrrolidin-1-ylphenyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969061
N-[1-[5-(3-methylphenyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-trien-8-yl]ethenyl]pyrazin-2-amine
CID 137399812
(9S)-5-(6-ethyl-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118107090

Frequently Asked Questions

What is the IUPAC name of (4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The IUPAC name of (4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide (CID 130437109) is (4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide.
What is the SMILES notation for (4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The canonical SMILES for (4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is C[C@@H]1CCN(C)c2ccc(-c3cccc(N4CCC(F)(F)C4)c3)nc2N1C(=O)Nc1cnccn1.
What is the InChIKey of (4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
The InChIKey is MGQRNSGZYCXUAR-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27F2N7O/c1-17-8-12-32(2)21-7-6-20(18-4-3-5-19(14-18)33-13-9-25(26,27)16-33)30-23(21)34(17)24(35)31-22-15-28-10-11-29-22/h3-7,10-11,14-15,17H,8-9,12-13,16H2,1-2H3,(H,29,31,35)/t17-/m1/s1.
What are the key properties of (4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide?
(4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-7-[3-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,4-dimethyl-N-pyrazin-2-yl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 130437109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).