(9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C24H24F2N8O2 — CID 130433453

IUPAC(9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4ccnc(N5CCC(F)(F)C5)c4)ccc3N3CC[C@H]2C3)ncn1
InChIInChI=1S/C24H24F2N8O2/c1-36-21-11-19(28-14-29-21)31-23(35)34-16-5-8-32(12-16)18-3-2-17(30-22(18)34)15-4-7-27-20(10-15)33-9-6-24(25,26)13-33/h2-4,7,10-11,14,16H,5-6,8-9,12-13H2,1H3,(H,28,29,31,35)/t16-/m0/s1
InChIKeyAXAGMJKTZQGRJF-INIZCTEOSA-N
MW494.51 g/mol
LogP3.42
Rot. Bonds4

About (9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 130433453) has the molecular formula C24H24F2N8O2 and a molecular weight of 494.51 g/mol. Its IUPAC name is (9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-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-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID130433453
Molecular FormulaC24H24F2N8O2
Molecular Weight494.51 g/mol
Exact Mass494.20
IUPAC Name(9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCOc1cc(NC(=O)N2c3nc(-c4ccnc(N5CCC(F)(F)C5)c4)ccc3N3CC[C@H]2C3)ncn1
InChIInChI=1S/C24H24F2N8O2/c1-36-21-11-19(28-14-29-21)31-23(35)34-16-5-8-32(12-16)18-3-2-17(30-22(18)34)15-4-7-27-20(10-15)33-9-6-24(25,26)13-33/h2-4,7,10-11,14,16H,5-6,8-9,12-13H2,1H3,(H,28,29,31,35)/t16-/m0/s1
InChIKeyAXAGMJKTZQGRJF-INIZCTEOSA-N
XLogP3.42
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-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-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-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-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 130433453) is (9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-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-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-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-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is COc1cc(NC(=O)N2c3nc(-c4ccnc(N5CCC(F)(F)C5)c4)ccc3N3CC[C@H]2C3)ncn1.
What is the InChIKey of (9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is AXAGMJKTZQGRJF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24F2N8O2/c1-36-21-11-19(28-14-29-21)31-23(35)34-16-5-8-32(12-16)18-3-2-17(30-22(18)34)15-4-7-27-20(10-15)33-9-6-24(25,26)13-33/h2-4,7,10-11,14,16H,5-6,8-9,12-13H2,1H3,(H,28,29,31,35)/t16-/m0/s1.
What are the key properties of (9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 494.51 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-[2-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]-N-(6-methoxypyrimidin-4-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 130433453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).