N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

C32H39F2N7O — CID 89450971

IUPACN-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCCCCN(CCC)Cc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1
InChIInChI=1S/C32H39F2N7O/c1-3-5-13-40(12-4-2)22-27-8-7-26(20-36-27)37-31(42)30-28-17-24(6-9-29(28)38-39-30)25-16-23(18-35-19-25)21-41-14-10-32(33,34)11-15-41/h6-9,16-20H,3-5,10-15,21-22H2,1-2H3,(H,37,42)(H,38,39)
InChIKeyYZYLXQALJLPLPS-UHFFFAOYSA-N
MW575.71 g/mol
LogP6.52
Rot. Bonds12

About N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide

N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (PubChem CID 89450971) has the molecular formula C32H39F2N7O and a molecular weight of 575.71 g/mol. Its IUPAC name is N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
PubChem CID89450971
Molecular FormulaC32H39F2N7O
Molecular Weight575.71 g/mol
Exact Mass575.32
IUPAC NameN-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
SMILESCCCCN(CCC)Cc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1
InChIInChI=1S/C32H39F2N7O/c1-3-5-13-40(12-4-2)22-27-8-7-26(20-36-27)37-31(42)30-28-17-24(6-9-29(28)38-39-30)25-16-23(18-35-19-25)21-41-14-10-32(33,34)11-15-41/h6-9,16-20H,3-5,10-15,21-22H2,1-2H3,(H,37,42)(H,38,39)
InChIKeyYZYLXQALJLPLPS-UHFFFAOYSA-N
XLogP6.52
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The IUPAC name of N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide (CID 89450971) is N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The canonical SMILES for N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is CCCCN(CCC)Cc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCC(F)(F)CC5)c4)cc23)cn1.
What is the InChIKey of N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
The InChIKey is YZYLXQALJLPLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N7O/c1-3-5-13-40(12-4-2)22-27-8-7-26(20-36-27)37-31(42)30-28-17-24(6-9-29(28)38-39-30)25-16-23(18-35-19-25)21-41-14-10-32(33,34)11-15-41/h6-9,16-20H,3-5,10-15,21-22H2,1-2H3,(H,37,42)(H,38,39).
What are the key properties of N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide?
N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide has a molecular weight of 575.71 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[butyl(propyl)amino]methyl]-3-pyridinyl]-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).