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

C29H29F2N7O2 — CID 89451096

IUPACN-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(NC1CCCC1)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIInChI=1S/C29H29F2N7O2/c30-29(31)9-10-38(17-29)16-18-11-20(14-32-13-18)19-5-7-24-23(12-19)26(37-36-24)28(40)35-22-6-8-25(33-15-22)27(39)34-21-3-1-2-4-21/h5-8,11-15,21H,1-4,9-10,16-17H2,(H,34,39)(H,35,40)(H,36,37)
InChIKeyVMXRZDYIKSWTPU-UHFFFAOYSA-N
MW545.59 g/mol
LogP4.79
Rot. Bonds7

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

N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89451096) has the molecular formula C29H29F2N7O2 and a molecular weight of 545.59 g/mol. Its IUPAC name is N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89451096
Molecular FormulaC29H29F2N7O2
Molecular Weight545.59 g/mol
Exact Mass545.24
IUPAC NameN-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESO=C(NC1CCCC1)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1
InChIInChI=1S/C29H29F2N7O2/c30-29(31)9-10-38(17-29)16-18-11-20(14-32-13-18)19-5-7-24-23(12-19)26(37-36-24)28(40)35-22-6-8-25(33-15-22)27(39)34-21-3-1-2-4-21/h5-8,11-15,21H,1-4,9-10,16-17H2,(H,34,39)(H,35,40)(H,36,37)
InChIKeyVMXRZDYIKSWTPU-UHFFFAOYSA-N
XLogP4.79
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.59
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89451096) is N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is O=C(NC1CCCC1)c1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)C5)c4)cc23)cn1.
What is the InChIKey of N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is VMXRZDYIKSWTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O2/c30-29(31)9-10-38(17-29)16-18-11-20(14-32-13-18)19-5-7-24-23(12-19)26(37-36-24)28(40)35-22-6-8-25(33-15-22)27(39)34-21-3-1-2-4-21/h5-8,11-15,21H,1-4,9-10,16-17H2,(H,34,39)(H,35,40)(H,36,37).
What are the key properties of N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 545.59 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyclopentylcarbamoyl)-3-pyridinyl]-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89451096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).