1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

C25H28FN7O — CID 134133741

IUPAC1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(N2CCC3C=CC=CC32)CC1
InChIInChI=1S/C25H28FN7O/c26-22-15-18(7-13-29-22)30-24-20(23(28)34)16-33(31-24)25(11-12-27)9-5-19(6-10-25)32-14-8-17-3-1-2-4-21(17)32/h1-4,7,13,15-17,19,21H,5-6,8-11,14H2,(H2,28,34)(H,29,30,31)
InChIKeyHSZPZDANSSTPEK-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.63
Rot. Bonds6

About 1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide

1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (PubChem CID 134133741) has the molecular formula C25H28FN7O and a molecular weight of 461.55 g/mol. Its IUPAC name is 1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
PubChem CID134133741
Molecular FormulaC25H28FN7O
Molecular Weight461.55 g/mol
Exact Mass461.23
IUPAC Name1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(N2CCC3C=CC=CC32)CC1
InChIInChI=1S/C25H28FN7O/c26-22-15-18(7-13-29-22)30-24-20(23(28)34)16-33(31-24)25(11-12-27)9-5-19(6-10-25)32-14-8-17-3-1-2-4-21(17)32/h1-4,7,13,15-17,19,21H,5-6,8-11,14H2,(H2,28,34)(H,29,30,31)
InChIKeyHSZPZDANSSTPEK-UHFFFAOYSA-N
XLogP3.63
TPSA112.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide (CID 134133741) is 1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(N2CCC3C=CC=CC32)CC1.
What is the InChIKey of 1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
The InChIKey is HSZPZDANSSTPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O/c26-22-15-18(7-13-29-22)30-24-20(23(28)34)16-33(31-24)25(11-12-27)9-5-19(6-10-25)32-14-8-17-3-1-2-4-21(17)32/h1-4,7,13,15-17,19,21H,5-6,8-11,14H2,(H2,28,34)(H,29,30,31).
What are the key properties of 1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide?
1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide has a molecular weight of 461.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,3a,7a-tetrahydroindol-1-yl)-1-(cyanomethyl)cyclohexyl]-3-[(2-fluoro-4-pyridinyl)amino]pyrazole-4-carboxamide is sourced from PubChem (CID 134133741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).