(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

C24H24FN7O — CID 130433459

IUPAC(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
SMILESO=C(Nc1ccncc1)N1c2nc(-c3ccnc(N4CC[C@H](F)C4)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H24FN7O/c25-17-6-11-31(14-17)22-13-16(3-10-27-22)20-1-2-21-23(29-20)32(19-7-12-30(21)15-19)24(33)28-18-4-8-26-9-5-18/h1-5,8-10,13,17,19H,6-7,11-12,14-15H2,(H,26,28,33)/t17-,19-/m0/s1
InChIKeyKTYRMZFUAGQIFB-HKUYNNGSSA-N
MW445.50 g/mol
LogP3.72
Rot. Bonds3

About (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

(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 (PubChem CID 130433459) has the molecular formula C24H24FN7O and a molecular weight of 445.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130433459
Molecular FormulaC24H24FN7O
Molecular Weight445.50 g/mol
Exact Mass445.20
IUPAC Name(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
SMILESO=C(Nc1ccncc1)N1c2nc(-c3ccnc(N4CC[C@H](F)C4)c3)ccc2N2CC[C@H]1C2
InChIInChI=1S/C24H24FN7O/c25-17-6-11-31(14-17)22-13-16(3-10-27-22)20-1-2-21-23(29-20)32(19-7-12-30(21)15-19)24(33)28-18-4-8-26-9-5-18/h1-5,8-10,13,17,19H,6-7,11-12,14-15H2,(H,26,28,33)/t17-,19-/m0/s1
InChIKeyKTYRMZFUAGQIFB-HKUYNNGSSA-N
XLogP3.72
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Nc1ccncc1)N1c2nc(-c3ccnc(N4CC[C@H](F)C4)c3)ccc2N2CC[C@H]1C2.
What is the InChIKey of (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?
The InChIKey is KTYRMZFUAGQIFB-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H24FN7O/c25-17-6-11-31(14-17)22-13-16(3-10-27-22)20-1-2-21-23(29-20)32(19-7-12-30(21)15-19)24(33)28-18-4-8-26-9-5-18/h1-5,8-10,13,17,19H,6-7,11-12,14-15H2,(H,26,28,33)/t17-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 445.50 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130433459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).