N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C34H50FN7O4 — CID 154618087

IUPACN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)c(F)c1
InChIInChI=1S/C34H50FN7O4/c1-6-29(43)38-30(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)31(24-11-9-7-8-10-12-24)39-32(44)28-15-16-36-42(28)22(2)3/h13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t23-,30+,31-/m0/s1
InChIKeyQGCNFSZETMTCIO-MZXCDDGRSA-N
MW639.82 g/mol
LogP4.08
Rot. Bonds11

About N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 154618087) has the molecular formula C34H50FN7O4 and a molecular weight of 639.82 g/mol. Its IUPAC name is N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID154618087
Molecular FormulaC34H50FN7O4
Molecular Weight639.82 g/mol
Exact Mass639.39
IUPAC NameN-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)c(F)c1
InChIInChI=1S/C34H50FN7O4/c1-6-29(43)38-30(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)31(24-11-9-7-8-10-12-24)39-32(44)28-15-16-36-42(28)22(2)3/h13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t23-,30+,31-/m0/s1
InChIKeyQGCNFSZETMTCIO-MZXCDDGRSA-N
XLogP4.08
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.82
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 154618087) is N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C2CCCCCC2)c(F)c1.
What is the InChIKey of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is QGCNFSZETMTCIO-MZXCDDGRSA-N. The full InChI is InChI=1S/C34H50FN7O4/c1-6-29(43)38-30(34(46)41-19-17-40(5)18-20-41)23(4)25-13-14-27(26(35)21-25)37-33(45)31(24-11-9-7-8-10-12-24)39-32(44)28-15-16-36-42(28)22(2)3/h13-16,21-24,30-31H,6-12,17-20H2,1-5H3,(H,37,45)(H,38,43)(H,39,44)/t23-,30+,31-/m0/s1.
What are the key properties of N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 639.82 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cycloheptyl-2-[2-fluoro-4-[(2S,3R)-4-(4-methylpiperazin-1-yl)-4-oxo-3-(propanoylamino)butan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 154618087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).