(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

C25H24F2N6O — CID 118969173

IUPAC(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
SMILESO=C(Nc1cncc(F)c1)N1c2nc(-c3cccc(N4CC[C@@H](F)C4)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C25H24F2N6O/c26-17-6-8-31(14-17)20-3-1-2-16(10-20)22-4-5-23-24(30-22)33(21-7-9-32(23)15-21)25(34)29-19-11-18(27)12-28-13-19/h1-5,10-13,17,21H,6-9,14-15H2,(H,29,34)/t17-,21+/m1/s1
InChIKeyWAOWGQBGBRPRSQ-UTKZUKDTSA-N
MW462.50 g/mol
LogP4.46
Rot. Bonds3

About (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

(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 (PubChem CID 118969173) has the molecular formula C25H24F2N6O and a molecular weight of 462.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118969173
Molecular FormulaC25H24F2N6O
Molecular Weight462.50 g/mol
Exact Mass462.20
IUPAC Name(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
SMILESO=C(Nc1cncc(F)c1)N1c2nc(-c3cccc(N4CC[C@@H](F)C4)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C25H24F2N6O/c26-17-6-8-31(14-17)20-3-1-2-16(10-20)22-4-5-23-24(30-22)33(21-7-9-32(23)15-21)25(34)29-19-11-18(27)12-28-13-19/h1-5,10-13,17,21H,6-9,14-15H2,(H,29,34)/t17-,21+/m1/s1
InChIKeyWAOWGQBGBRPRSQ-UTKZUKDTSA-N
XLogP4.46
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(9S)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969048
(9S)-5-(5-fluoro-3-pyridinyl)-N-[5-(1,3-oxazol-5-yl)-3-pyridinyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969467
5-(5-chloro-3-pyridinyl)-N-(5-fluoro-3-pyridinyl)-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118969363
(9S)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-4-pyridinyl]-N-pyridin-4-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 130433459
(9S)-N-phenyl-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118968965
(9R,10R)-5-(3-chlorophenyl)-N-(5-fluoro-3-pyridinyl)-10-hydroxy-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118969440
(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
(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
N-(5-bromo-3-pyridinyl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 148989448
(9R)-5-(3-methylphenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 118124603
(9R)-N-[3-(1,3-oxazol-5-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
CID 86292811
5-(3-fluorophenyl)-N-[3-(1,3-oxazol-5-yl)phenyl]-1,6,8-triazatricyclo[7.2.2.02,7]trideca-2(7),3,5-triene-8-carboxamide
CID 118974384

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1cncc(F)c1)N1c2nc(-c3cccc(N4CC[C@@H](F)C4)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (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?
The InChIKey is WAOWGQBGBRPRSQ-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H24F2N6O/c26-17-6-8-31(14-17)20-3-1-2-16(10-20)22-4-5-23-24(30-22)33(21-7-9-32(23)15-21)25(34)29-19-11-18(27)12-28-13-19/h1-5,10-13,17,21H,6-9,14-15H2,(H,29,34)/t17-,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 462.50 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118969173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).