(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

C24H23F2N7O — CID 118969137

IUPAC(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
SMILESO=C(Nc1cnccn1)N1c2nc(-c3cccc(N4CCC(F)(F)C4)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H23F2N7O/c25-24(26)7-11-32(15-24)17-3-1-2-16(12-17)19-4-5-20-22(29-19)33(18-6-10-31(20)14-18)23(34)30-21-13-27-8-9-28-21/h1-5,8-9,12-13,18H,6-7,10-11,14-15H2,(H,28,30,34)/t18-/m0/s1
InChIKeyJJGWMARLYGULJB-SFHVURJKSA-N
MW463.49 g/mol
LogP4.01
Rot. Bonds3

About (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

(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 (PubChem CID 118969137) has the molecular formula C24H23F2N7O and a molecular weight of 463.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118969137
Molecular FormulaC24H23F2N7O
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name(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
SMILESO=C(Nc1cnccn1)N1c2nc(-c3cccc(N4CCC(F)(F)C4)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H23F2N7O/c25-24(26)7-11-32(15-24)17-3-1-2-16(12-17)19-4-5-20-22(29-19)33(18-6-10-31(20)14-18)23(34)30-21-13-27-8-9-28-21/h1-5,8-9,12-13,18H,6-7,10-11,14-15H2,(H,28,30,34)/t18-/m0/s1
InChIKeyJJGWMARLYGULJB-SFHVURJKSA-N
XLogP4.01
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(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
(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
5-(6-cyano-3-pyridinyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 145083478
(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
N-pyrazin-2-yl-5-(1H-pyrazol-5-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 140675848
(9S)-N-(5-fluoro-3-pyridinyl)-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969173
(9S)-5-(3,4-dichlorophenyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969193
(9S)-N-[4-(3-methylimidazol-4-yl)-2-pyridinyl]-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 121359593
(9S)-5-(2-methyl-4-pyridinyl)-N-(6-propan-2-ylpyrazin-2-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118106992

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1cnccn1)N1c2nc(-c3cccc(N4CCC(F)(F)C4)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (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?
The InChIKey is JJGWMARLYGULJB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23F2N7O/c25-24(26)7-11-32(15-24)17-3-1-2-16(12-17)19-4-5-20-22(29-19)33(18-6-10-31(20)14-18)23(34)30-21-13-27-8-9-28-21/h1-5,8-9,12-13,18H,6-7,10-11,14-15H2,(H,28,30,34)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.49 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118969137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).