1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one

C31H35F2N7O — CID 123348013

IUPAC1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one
SMILESO=C(CCCc1ccc(N2CCNCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
InChIInChI=1S/C31H35F2N7O/c32-31(33)8-12-39(13-9-31)21-23-16-25(20-35-18-23)24-5-6-27-26(17-24)30(38-37-27)28(41)3-1-2-22-4-7-29(36-19-22)40-14-10-34-11-15-40/h4-7,16-20,34H,1-3,8-15,21H2,(H,37,38)
InChIKeyPLJBGEHZWJJMDH-UHFFFAOYSA-N
MW559.67 g/mol
LogP4.87
Rot. Bonds9

About 1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one

1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one (PubChem CID 123348013) has the molecular formula C31H35F2N7O and a molecular weight of 559.67 g/mol. Its IUPAC name is 1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one.

Molecular Properties

Compound Name1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one
PubChem CID123348013
Molecular FormulaC31H35F2N7O
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC Name1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one
SMILESO=C(CCCc1ccc(N2CCNCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12
InChIInChI=1S/C31H35F2N7O/c32-31(33)8-12-39(13-9-31)21-23-16-25(20-35-18-23)24-5-6-27-26(17-24)30(38-37-27)28(41)3-1-2-22-4-7-29(36-19-22)40-14-10-34-11-15-40/h4-7,16-20,34H,1-3,8-15,21H2,(H,37,38)
InChIKeyPLJBGEHZWJJMDH-UHFFFAOYSA-N
XLogP4.87
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

N-(6-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89458694
N-(5-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118381061
N-[(2R)-1-[[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]amino]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 156013389
2-[3-(6-piperazin-1-yl-2-pyridinyl)-1H-pyrazolo[5,4-c]pyridin-5-yl]acetamide
CID 71254053
Prmt5-IN-9
CID 156830500
5-(5-(3,3-dimethylureido)pyridin-3-yl)-N-(pyridin-3-yl)-1H-indazole-3-carboxamide
CID 86679697
5-[5-(cyclopropanecarbonylamino)-3-pyridinyl]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89442389
5-[5-(1-Piperidinylmethyl)-3-pyridinyl]-N-4-pyridazinyl-1H-indazole-3-carboxamide
CID 89444820
N-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89444825
N-[6-[(4-methyl-1-piperazinyl)methyl]-3-pyridinyl]-5-(3-pyridinyl)-1H-Indazole-3-carboxamide
CID 89444841
N-(2-amino-5-pyrimidinyl)-5-[5-(1-piperidinylmethyl)-3-pyridinyl]-1H-Indazole-3-carboxamide
CID 89444844
5-[5-(1-piperidinylmethyl)-3-pyridinyl]-N-2-pyrazinyl-1H-Indazole-3-carboxamide
CID 89444885

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one?
The IUPAC name of 1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one (CID 123348013) is 1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one.
What is the SMILES notation for 1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one?
The canonical SMILES for 1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one is O=C(CCCc1ccc(N2CCNCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)CC4)c3)cc12.
What is the InChIKey of 1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one?
The InChIKey is PLJBGEHZWJJMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F2N7O/c32-31(33)8-12-39(13-9-31)21-23-16-25(20-35-18-23)24-5-6-27-26(17-24)30(38-37-27)28(41)3-1-2-22-4-7-29(36-19-22)40-14-10-34-11-15-40/h4-7,16-20,34H,1-3,8-15,21H2,(H,37,38).
What are the key properties of 1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one?
1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one has a molecular weight of 559.67 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-1H-indazol-3-yl]-4-(6-piperazin-1-yl-3-pyridinyl)butan-1-one is sourced from PubChem (CID 123348013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).