N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide

C28H31FN6O3 — CID 68909352

IUPACN-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NC(C)(C)c5ccccc5F)oc34)cc2)CC1
InChIInChI=1S/C28H31FN6O3/c1-28(2,20-6-4-5-7-21(20)29)31-27(37)23-16-22-24(38-23)25(33-32-22)30-26(36)19-10-8-18(9-11-19)17-35-14-12-34(3)13-15-35/h4-11,16H,12-15,17H2,1-3H3,(H,31,37)(H2,30,32,33,36)
InChIKeyVAAFDFZFLFWQTL-UHFFFAOYSA-N
MW518.59 g/mol
LogP3.96
Rot. Bonds7

About N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide

N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide (PubChem CID 68909352) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide
PubChem CID68909352
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC NameN-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NC(C)(C)c5ccccc5F)oc34)cc2)CC1
InChIInChI=1S/C28H31FN6O3/c1-28(2,20-6-4-5-7-21(20)29)31-27(37)23-16-22-24(38-23)25(33-32-22)30-26(36)19-10-8-18(9-11-19)17-35-14-12-34(3)13-15-35/h4-11,16H,12-15,17H2,1-3H3,(H,31,37)(H2,30,32,33,36)
InChIKeyVAAFDFZFLFWQTL-UHFFFAOYSA-N
XLogP3.96
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide?
The IUPAC name of N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide (CID 68909352) is N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide is CN1CCN(Cc2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NC(C)(C)c5ccccc5F)oc34)cc2)CC1.
What is the InChIKey of N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide?
The InChIKey is VAAFDFZFLFWQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-28(2,20-6-4-5-7-21(20)29)31-27(37)23-16-22-24(38-23)25(33-32-22)30-26(36)19-10-8-18(9-11-19)17-35-14-12-34(3)13-15-35/h4-11,16H,12-15,17H2,1-3H3,(H,31,37)(H2,30,32,33,36).
What are the key properties of N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide?
N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)propan-2-yl]-3-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-1H-furo[3,2-c]pyrazole-5-carboxamide is sourced from PubChem (CID 68909352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).