1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide

C35H47N5O4 — CID 68608284

IUPAC1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
SMILESCCCC1CCCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H]2CCc3ccc(OC)cc32)nn1CC
InChIInChI=1S/C35H47N5O4/c1-4-11-26-14-9-10-19-39(26)35(43)32-22-31(38-40(32)5-2)34(42)37-30(20-24-12-7-6-8-13-24)33(41)23-36-29-18-16-25-15-17-27(44-3)21-28(25)29/h6-8,12-13,15,17,21-22,26,29-30,33,36,41H,4-5,9-11,14,16,18-20,23H2,1-3H3,(H,37,42)/t26?,29-,30+,33-/m1/s1
InChIKeyGWXXGBMMPAHNCP-LQUJLFKUSA-N
MW601.79 g/mol
LogP4.69
Rot. Bonds13

About 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide

1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide (PubChem CID 68608284) has the molecular formula C35H47N5O4 and a molecular weight of 601.79 g/mol. Its IUPAC name is 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
PubChem CID68608284
Molecular FormulaC35H47N5O4
Molecular Weight601.79 g/mol
Exact Mass601.36
IUPAC Name1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
SMILESCCCC1CCCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H]2CCc3ccc(OC)cc32)nn1CC
InChIInChI=1S/C35H47N5O4/c1-4-11-26-14-9-10-19-39(26)35(43)32-22-31(38-40(32)5-2)34(42)37-30(20-24-12-7-6-8-13-24)33(41)23-36-29-18-16-25-15-17-27(44-3)21-28(25)29/h6-8,12-13,15,17,21-22,26,29-30,33,36,41H,4-5,9-11,14,16,18-20,23H2,1-3H3,(H,37,42)/t26?,29-,30+,33-/m1/s1
InChIKeyGWXXGBMMPAHNCP-LQUJLFKUSA-N
XLogP4.69
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.79
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide with MolForge

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Related Compounds

1-ethyl-N-[(2S,3S)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
CID 68606048
1-ethyl-N-[(2S,3S)-3-hydroxy-4-[[(1R)-1-(3-methoxyphenyl)propyl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
CID 68605297
N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
CID 68605429
1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyrazole-3-carboxamide
CID 68604218
3-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]-1-ethyl-5-N-hexyl-5-N-methylpyrazole-3,5-dicarboxamide
CID 25191569
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-yl]-1-ethyl-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide
CID 68605664
tert-butyl-[(2S,3R)-3-hydroxy-4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 69360565
N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[(1S)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 10341947
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
CID 74435352
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-fluoro-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 129031204
phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 10074470
3-[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
CID 66126978

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide?
The IUPAC name of 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide (CID 68608284) is 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide is CCCC1CCCCN1C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H]2CCc3ccc(OC)cc32)nn1CC.
What is the InChIKey of 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide?
The InChIKey is GWXXGBMMPAHNCP-LQUJLFKUSA-N. The full InChI is InChI=1S/C35H47N5O4/c1-4-11-26-14-9-10-19-39(26)35(43)32-22-31(38-40(32)5-2)34(42)37-30(20-24-12-7-6-8-13-24)33(41)23-36-29-18-16-25-15-17-27(44-3)21-28(25)29/h6-8,12-13,15,17,21-22,26,29-30,33,36,41H,4-5,9-11,14,16,18-20,23H2,1-3H3,(H,37,42)/t26?,29-,30+,33-/m1/s1.
What are the key properties of 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide?
1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide has a molecular weight of 601.79 g/mol, XLogP of 4.69, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(2S,3R)-3-hydroxy-4-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]amino]-1-phenylbutan-2-yl]-5-(2-propylpiperidine-1-carbonyl)pyrazole-3-carboxamide is sourced from PubChem (CID 68608284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).