5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide

C27H28F2N8O — CID 89450387

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCNCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C27H28F2N8O/c28-27(29)5-8-36(17-27)16-18-11-20(14-31-13-18)19-1-3-23-22(12-19)25(35-34-23)26(38)33-21-2-4-24(32-15-21)37-9-6-30-7-10-37/h1-4,11-15,30H,5-10,16-17H2,(H,33,38)(H,34,35)
InChIKeyPDTMOPZFCXGGBJ-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.52
Rot. Bonds6

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide (PubChem CID 89450387) has the molecular formula C27H28F2N8O and a molecular weight of 518.57 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
PubChem CID89450387
Molecular FormulaC27H28F2N8O
Molecular Weight518.57 g/mol
Exact Mass518.24
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCNCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C27H28F2N8O/c28-27(29)5-8-36(17-27)16-18-11-20(14-31-13-18)19-1-3-23-22(12-19)25(35-34-23)26(38)33-21-2-4-24(32-15-21)37-9-6-30-7-10-37/h1-4,11-15,30H,5-10,16-17H2,(H,33,38)(H,34,35)
InChIKeyPDTMOPZFCXGGBJ-UHFFFAOYSA-N
XLogP3.52
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide (CID 89450387) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide is O=C(Nc1ccc(N2CCNCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?
The InChIKey is PDTMOPZFCXGGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O/c28-27(29)5-8-36(17-27)16-18-11-20(14-31-13-18)19-1-3-23-22(12-19)25(35-34-23)26(38)33-21-2-4-24(32-15-21)37-9-6-30-7-10-37/h1-4,11-15,30H,5-10,16-17H2,(H,33,38)(H,34,35).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).