N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

C33H41FN6O4 — CID 121499148

IUPACN-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCN(C)C(=O)CC1(CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c3ccnn3C)cc2)CCCC1
InChIInChI=1S/C33H41FN6O4/c1-39(2)30(42)22-33(16-6-7-17-33)21-29(41)35-18-14-23-10-12-25(13-11-23)37-31(43)27(20-24-8-4-5-9-26(24)34)38-32(44)28-15-19-36-40(28)3/h4-5,8-13,15,19,27H,6-7,14,16-18,20-22H2,1-3H3,(H,35,41)(H,37,43)(H,38,44)/t27-/m0/s1
InChIKeyVWRXSIAIHJZTCV-MHZLTWQESA-N
MW604.73 g/mol
LogP3.63
Rot. Bonds13

About N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide

N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 121499148) has the molecular formula C33H41FN6O4 and a molecular weight of 604.73 g/mol. Its IUPAC name is N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
PubChem CID121499148
Molecular FormulaC33H41FN6O4
Molecular Weight604.73 g/mol
Exact Mass604.32
IUPAC NameN-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide
SMILESCN(C)C(=O)CC1(CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c3ccnn3C)cc2)CCCC1
InChIInChI=1S/C33H41FN6O4/c1-39(2)30(42)22-33(16-6-7-17-33)21-29(41)35-18-14-23-10-12-25(13-11-23)37-31(43)27(20-24-8-4-5-9-26(24)34)38-32(44)28-15-19-36-40(28)3/h4-5,8-13,15,19,27H,6-7,14,16-18,20-22H2,1-3H3,(H,35,41)(H,37,43)(H,38,44)/t27-/m0/s1
InChIKeyVWRXSIAIHJZTCV-MHZLTWQESA-N
XLogP3.63
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.73
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide (CID 121499148) is N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is CN(C)C(=O)CC1(CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c3ccnn3C)cc2)CCCC1.
What is the InChIKey of N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is VWRXSIAIHJZTCV-MHZLTWQESA-N. The full InChI is InChI=1S/C33H41FN6O4/c1-39(2)30(42)22-33(16-6-7-17-33)21-29(41)35-18-14-23-10-12-25(13-11-23)37-31(43)27(20-24-8-4-5-9-26(24)34)38-32(44)28-15-19-36-40(28)3/h4-5,8-13,15,19,27H,6-7,14,16-18,20-22H2,1-3H3,(H,35,41)(H,37,43)(H,38,44)/t27-/m0/s1.
What are the key properties of N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide?
N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 604.73 g/mol, XLogP of 3.63, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-[2-[[2-[1-[2-(dimethylamino)-2-oxoethyl]cyclopentyl]acetyl]amino]ethyl]anilino]-3-(2-fluorophenyl)-1-oxopropan-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 121499148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).