N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide

C30H29F2N7O2 — CID 66853413

IUPACN-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc3[nH]c(-c4cc(C(=O)Nc5cnn(Cc6ccc(F)c(F)c6)c5)c[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C30H29F2N7O2/c1-37-6-8-38(9-7-37)16-19-3-5-27-21(10-19)13-28(36-27)24-12-22(14-33-30(24)41)29(40)35-23-15-34-39(18-23)17-20-2-4-25(31)26(32)11-20/h2-5,10-15,18,36H,6-9,16-17H2,1H3,(H,33,41)(H,35,40)
InChIKeyNEDUQMUFCRMDGR-UHFFFAOYSA-N
MW557.61 g/mol
LogP4.05
Rot. Bonds7

About N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide

N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 66853413) has the molecular formula C30H29F2N7O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
PubChem CID66853413
Molecular FormulaC30H29F2N7O2
Molecular Weight557.61 g/mol
Exact Mass557.24
IUPAC NameN-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc3[nH]c(-c4cc(C(=O)Nc5cnn(Cc6ccc(F)c(F)c6)c5)c[nH]c4=O)cc3c2)CC1
InChIInChI=1S/C30H29F2N7O2/c1-37-6-8-38(9-7-37)16-19-3-5-27-21(10-19)13-28(36-27)24-12-22(14-33-30(24)41)29(40)35-23-15-34-39(18-23)17-20-2-4-25(31)26(32)11-20/h2-5,10-15,18,36H,6-9,16-17H2,1H3,(H,33,41)(H,35,40)
InChIKeyNEDUQMUFCRMDGR-UHFFFAOYSA-N
XLogP4.05
TPSA102.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide (CID 66853413) is N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide is CN1CCN(Cc2ccc3[nH]c(-c4cc(C(=O)Nc5cnn(Cc6ccc(F)c(F)c6)c5)c[nH]c4=O)cc3c2)CC1.
What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is NEDUQMUFCRMDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2N7O2/c1-37-6-8-38(9-7-37)16-19-3-5-27-21(10-19)13-28(36-27)24-12-22(14-33-30(24)41)29(40)35-23-15-34-39(18-23)17-20-2-4-25(31)26(32)11-20/h2-5,10-15,18,36H,6-9,16-17H2,1H3,(H,33,41)(H,35,40).
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide?
N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 557.61 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]-5-[5-[(4-methylpiperazin-1-yl)methyl]-1H-indol-2-yl]-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 66853413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).