N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide

C28H31FN8O4 — CID 166589840

IUPACN-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide
SMILESCOC1CCN(c2cc(NC(=O)N3c4nc(C=O)c(CN5CCN(C)CC5=O)cc4C4(F)CC3C4)ncc2C#N)C1
InChIInChI=1S/C28H31FN8O4/c1-34-5-6-36(25(39)15-34)13-17-7-21-26(32-22(17)16-38)37(19-9-28(21,29)10-19)27(40)33-24-8-23(18(11-30)12-31-24)35-4-3-20(14-35)41-2/h7-8,12,16,19-20H,3-6,9-10,13-15H2,1-2H3,(H,31,33,40)
InChIKeyVNPWLBGITMRJJD-UHFFFAOYSA-N
MW562.61 g/mol
LogP2.04
Rot. Bonds6

About N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide

N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide (PubChem CID 166589840) has the molecular formula C28H31FN8O4 and a molecular weight of 562.61 g/mol. Its IUPAC name is N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide
PubChem CID166589840
Molecular FormulaC28H31FN8O4
Molecular Weight562.61 g/mol
Exact Mass562.25
IUPAC NameN-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide
SMILESCOC1CCN(c2cc(NC(=O)N3c4nc(C=O)c(CN5CCN(C)CC5=O)cc4C4(F)CC3C4)ncc2C#N)C1
InChIInChI=1S/C28H31FN8O4/c1-34-5-6-36(25(39)15-34)13-17-7-21-26(32-22(17)16-38)37(19-9-28(21,29)10-19)27(40)33-24-8-23(18(11-30)12-31-24)35-4-3-20(14-35)41-2/h7-8,12,16,19-20H,3-6,9-10,13-15H2,1-2H3,(H,31,33,40)
InChIKeyVNPWLBGITMRJJD-UHFFFAOYSA-N
XLogP2.04
TPSA135.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.61
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide (CID 166589840) is N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide is COC1CCN(c2cc(NC(=O)N3c4nc(C=O)c(CN5CCN(C)CC5=O)cc4C4(F)CC3C4)ncc2C#N)C1.
What is the InChIKey of N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is VNPWLBGITMRJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O4/c1-34-5-6-36(25(39)15-34)13-17-7-21-26(32-22(17)16-38)37(19-9-28(21,29)10-19)27(40)33-24-8-23(18(11-30)12-31-24)35-4-3-20(14-35)41-2/h7-8,12,16,19-20H,3-6,9-10,13-15H2,1-2H3,(H,31,33,40).
What are the key properties of N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide?
N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 562.61 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-(3-methoxypyrrolidin-1-yl)-2-pyridinyl]-1-fluoro-5-formyl-4-[(4-methyl-2-oxopiperazin-1-yl)methyl]-6,8-diazatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 166589840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).