5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

C29H32F2N8O — CID 89450651

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1
InChIInChI=1S/C29H32F2N8O/c1-37-8-10-38(11-9-37)18-24-4-3-23(16-33-24)34-28(40)27-25-13-21(2-5-26(25)35-36-27)22-12-20(14-32-15-22)17-39-7-6-29(30,31)19-39/h2-5,12-16H,6-11,17-19H2,1H3,(H,34,40)(H,35,36)
InChIKeyNPSPRQOGSACYCO-UHFFFAOYSA-N
MW546.63 g/mol
LogP3.86
Rot. Bonds7

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450651) has the molecular formula C29H32F2N8O and a molecular weight of 546.63 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89450651
Molecular FormulaC29H32F2N8O
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1
InChIInChI=1S/C29H32F2N8O/c1-37-8-10-38(11-9-37)18-24-4-3-23(16-33-24)34-28(40)27-25-13-21(2-5-26(25)35-36-27)22-12-20(14-32-15-22)17-39-7-6-29(30,31)19-39/h2-5,12-16H,6-11,17-19H2,1H3,(H,34,40)(H,35,36)
InChIKeyNPSPRQOGSACYCO-UHFFFAOYSA-N
XLogP3.86
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 53.86
H-Bond Donors ≤ 52
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-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450651) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3n[nH]c4ccc(-c5cncc(CN6CCC(F)(F)C6)c5)cc34)cn2)CC1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is NPSPRQOGSACYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O/c1-37-8-10-38(11-9-37)18-24-4-3-23(16-33-24)34-28(40)27-25-13-21(2-5-26(25)35-36-27)22-12-20(14-32-15-22)17-39-7-6-29(30,31)19-39/h2-5,12-16H,6-11,17-19H2,1H3,(H,34,40)(H,35,36).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 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-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).