N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C30H32FN7O2 — CID 127045515

IUPACN-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)n[nH]2)ccc1NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C30H32FN7O2/c1-20-16-23(10-11-26(20)33-30(40)32-25-5-3-4-24(31)17-25)27-18-28(36-35-27)34-29(39)22-8-6-21(7-9-22)19-38-14-12-37(2)13-15-38/h3-11,16-18H,12-15,19H2,1-2H3,(H2,32,33,40)(H2,34,35,36,39)
InChIKeyXHSBGOCHLWEZIE-UHFFFAOYSA-N
MW541.63 g/mol
LogP5.17
Rot. Bonds7

About N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 127045515) has the molecular formula C30H32FN7O2 and a molecular weight of 541.63 g/mol. Its IUPAC name is N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID127045515
Molecular FormulaC30H32FN7O2
Molecular Weight541.63 g/mol
Exact Mass541.26
IUPAC NameN-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)n[nH]2)ccc1NC(=O)Nc1cccc(F)c1
InChIInChI=1S/C30H32FN7O2/c1-20-16-23(10-11-26(20)33-30(40)32-25-5-3-4-24(31)17-25)27-18-28(36-35-27)34-29(39)22-8-6-21(7-9-22)19-38-14-12-37(2)13-15-38/h3-11,16-18H,12-15,19H2,1-2H3,(H2,32,33,40)(H2,34,35,36,39)
InChIKeyXHSBGOCHLWEZIE-UHFFFAOYSA-N
XLogP5.17
TPSA105.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.63
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 127045515) is N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1cc(-c2cc(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)n[nH]2)ccc1NC(=O)Nc1cccc(F)c1.
What is the InChIKey of N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is XHSBGOCHLWEZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O2/c1-20-16-23(10-11-26(20)33-30(40)32-25-5-3-4-24(31)17-25)27-18-28(36-35-27)34-29(39)22-8-6-21(7-9-22)19-38-14-12-37(2)13-15-38/h3-11,16-18H,12-15,19H2,1-2H3,(H2,32,33,40)(H2,34,35,36,39).
What are the key properties of N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 541.63 g/mol, XLogP of 5.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(3-fluorophenyl)carbamoylamino]-3-methylphenyl]-1H-pyrazol-3-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 127045515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).