(2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide

C32H40N6O4 — CID 166139857

IUPAC(2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(O[C@@H]2C[C@@H](C(=O)NCc3ccc4c(cnn4C)c3)N(C(=O)[C@@H]3NCCC[C@@H]3C(=O)N3CCCC3)C2)cc1
InChIInChI=1S/C32H40N6O4/c1-21-7-10-24(11-8-21)42-25-17-28(30(39)34-18-22-9-12-27-23(16-22)19-35-36(27)2)38(20-25)32(41)29-26(6-5-13-33-29)31(40)37-14-3-4-15-37/h7-12,16,19,25-26,28-29,33H,3-6,13-15,17-18,20H2,1-2H3,(H,34,39)/t25-,26+,28+,29-/m1/s1
InChIKeyOMZUWJYILYDPGI-FUCIELGGSA-N
MW572.71 g/mol
LogP2.54
Rot. Bonds7

About (2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide (PubChem CID 166139857) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is (2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide
PubChem CID166139857
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Name(2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCc1ccc(O[C@@H]2C[C@@H](C(=O)NCc3ccc4c(cnn4C)c3)N(C(=O)[C@@H]3NCCC[C@@H]3C(=O)N3CCCC3)C2)cc1
InChIInChI=1S/C32H40N6O4/c1-21-7-10-24(11-8-21)42-25-17-28(30(39)34-18-22-9-12-27-23(16-22)19-35-36(27)2)38(20-25)32(41)29-26(6-5-13-33-29)31(40)37-14-3-4-15-37/h7-12,16,19,25-26,28-29,33H,3-6,13-15,17-18,20H2,1-2H3,(H,34,39)/t25-,26+,28+,29-/m1/s1
InChIKeyOMZUWJYILYDPGI-FUCIELGGSA-N
XLogP2.54
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S)-2-[(2S,4R)-2-[(1-methylindazol-5-yl)methylcarbamoyl]-4-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]piperidine-1,3-dicarboxylic acid
CID 174223659
1-hydroxy-N-[(1-methylindazol-5-yl)methyl]pyrrolidine-2-carboxamide
CID 166139569
(2S,4R)-1-[2-[(2S,3S)-3-[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl-methylamino]oxiran-2-yl]piperidin-2-yl]-1-hydroxyethyl]-N-[(1-methylindazol-5-yl)methyl]-4-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 166139830
N-[(4-methylphenyl)methyl]-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132193
2-methoxy-5-methylpyridine;N-[(1-methylindazol-5-yl)methyl]formamide;2-methylpyrrolidine;piperidine;pyrrolidine-1-carbaldehyde
CID 166139695
(3R)-1-(3,5-dimethylbenzoyl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082808
1-[2-(dimethylamino)-5-pyrrolidin-1-ylpentanoyl]-N-[(1-methylindazol-5-yl)methyl]-4-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 167175978
tert-butyl (2R,3S)-2-[(2S,4R)-2-[(1-methylbenzotriazol-5-yl)methylcarbamoyl]-4-(spiro[2.5]octan-6-ylmethyl)pyrrolidine-1-carbonyl]-3-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 166139533
2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 171142116
N-[(4-methylphenyl)methyl]-2-(3-methylpiperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109135486
(2R,4S)-1-N-[(4-methoxyphenyl)methyl]-2-N-methyl-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110196892
5-cyclopropyloxy-1-methylindazole
CID 130057460

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide (CID 166139857) is (2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide is Cc1ccc(O[C@@H]2C[C@@H](C(=O)NCc3ccc4c(cnn4C)c3)N(C(=O)[C@@H]3NCCC[C@@H]3C(=O)N3CCCC3)C2)cc1.
What is the InChIKey of (2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide?
The InChIKey is OMZUWJYILYDPGI-FUCIELGGSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-21-7-10-24(11-8-21)42-25-17-28(30(39)34-18-22-9-12-27-23(16-22)19-35-36(27)2)38(20-25)32(41)29-26(6-5-13-33-29)31(40)37-14-3-4-15-37/h7-12,16,19,25-26,28-29,33H,3-6,13-15,17-18,20H2,1-2H3,(H,34,39)/t25-,26+,28+,29-/m1/s1.
What are the key properties of (2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide has a molecular weight of 572.71 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1-methylindazol-5-yl)methyl]-4-(4-methylphenoxy)-1-[(2R,3S)-3-(pyrrolidine-1-carbonyl)piperidine-2-carbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166139857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).