6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide

C29H25F2N9O — CID 67086218

IUPAC6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3[nH]nc(N(C)C)c3c2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C29H25F2N9O/c1-16(19-8-9-23(30)24(31)11-19)36-29(41)25-27(35-15-21(12-32)37-25)33-13-17-4-6-18(7-5-17)20-10-22-26(34-14-20)38-39-28(22)40(2)3/h4-11,14-16H,13H2,1-3H3,(H,33,35)(H,36,41)(H,34,38,39)/t16-/m0/s1
InChIKeyFSGPDOFEWLXZOE-INIZCTEOSA-N
MW553.58 g/mol
LogP4.73
Rot. Bonds8

About 6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide

6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide (PubChem CID 67086218) has the molecular formula C29H25F2N9O and a molecular weight of 553.58 g/mol. Its IUPAC name is 6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide
PubChem CID67086218
Molecular FormulaC29H25F2N9O
Molecular Weight553.58 g/mol
Exact Mass553.22
IUPAC Name6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3[nH]nc(N(C)C)c3c2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C29H25F2N9O/c1-16(19-8-9-23(30)24(31)11-19)36-29(41)25-27(35-15-21(12-32)37-25)33-13-17-4-6-18(7-5-17)20-10-22-26(34-14-20)38-39-28(22)40(2)3/h4-11,14-16H,13H2,1-3H3,(H,33,35)(H,36,41)(H,34,38,39)/t16-/m0/s1
InChIKeyFSGPDOFEWLXZOE-INIZCTEOSA-N
XLogP4.73
TPSA135.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.58
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide?
The IUPAC name of 6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide (CID 67086218) is 6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide.
What is the SMILES notation for 6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide?
The canonical SMILES for 6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide is C[C@H](NC(=O)c1nc(C#N)cnc1NCc1ccc(-c2cnc3[nH]nc(N(C)C)c3c2)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide?
The InChIKey is FSGPDOFEWLXZOE-INIZCTEOSA-N. The full InChI is InChI=1S/C29H25F2N9O/c1-16(19-8-9-23(30)24(31)11-19)36-29(41)25-27(35-15-21(12-32)37-25)33-13-17-4-6-18(7-5-17)20-10-22-26(34-14-20)38-39-28(22)40(2)3/h4-11,14-16H,13H2,1-3H3,(H,33,35)(H,36,41)(H,34,38,39)/t16-/m0/s1.
What are the key properties of 6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide?
6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide has a molecular weight of 553.58 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[[4-[3-(dimethylamino)-1H-pyrazolo[5,4-b]pyridin-5-yl]phenyl]methylamino]pyrazine-2-carboxamide is sourced from PubChem (CID 67086218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).