1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide

C32H33N5O2 — CID 137457593

IUPAC1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(-c3ccc(CN4CCC[C@H]4CO)cc3)cc2)c1
InChIInChI=1S/C32H33N5O2/c1-22-17-30(32(33)39)34-37(22)28-12-13-31-27(18-28)14-16-36(31)20-24-6-10-26(11-7-24)25-8-4-23(5-9-25)19-35-15-2-3-29(35)21-38/h4-14,16-18,29,38H,2-3,15,19-21H2,1H3,(H2,33,39)/t29-/m0/s1
InChIKeyGWWXQKBWSOGOSB-LJAQVGFWSA-N
MW519.65 g/mol
LogP4.91
Rot. Bonds8

About 1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide

1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide (PubChem CID 137457593) has the molecular formula C32H33N5O2 and a molecular weight of 519.65 g/mol. Its IUPAC name is 1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
PubChem CID137457593
Molecular FormulaC32H33N5O2
Molecular Weight519.65 g/mol
Exact Mass519.26
IUPAC Name1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(-c3ccc(CN4CCC[C@H]4CO)cc3)cc2)c1
InChIInChI=1S/C32H33N5O2/c1-22-17-30(32(33)39)34-37(22)28-12-13-31-27(18-28)14-16-36(31)20-24-6-10-26(11-7-24)25-8-4-23(5-9-25)19-35-15-2-3-29(35)21-38/h4-14,16-18,29,38H,2-3,15,19-21H2,1H3,(H2,33,39)/t29-/m0/s1
InChIKeyGWWXQKBWSOGOSB-LJAQVGFWSA-N
XLogP4.91
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137457345
1-[1-[[4-[4-(dimethylcarbamoyl)phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137443143
5-methyl-1-[1-[[4-[[(3R)-1-methylpyrrolidin-3-yl]methyl]phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137442938
5-methyl-1-[1-[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)phenyl]methyl]indol-5-yl]pyrazole-3-carboxamide
CID 137457445
1-[1-[[4-[(3aS,6aR)-2-methyl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 137442912
1-[1-[[4-[(3R,3aR,5R,6aR)-3-(cyclopropylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-5-yl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide
CID 140965510
[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698662
(2R)-1-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 119913895
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(cyclohexylmethyl)indol-5-yl]pyrimidine-4-carboxamide;6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-[(4-methylphenyl)methyl]indol-5-yl]pyrimidine-4-carboxamide
CID 158772651
[(2S)-1-[[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]piperidin-2-yl]methanol
CID 11523409
2-amino-N-[[3-[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide
CID 70572392
[(2S)-1-[(4-tert-butylphenyl)methyl]pyrrolidin-2-yl]methanol
CID 42127618

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide (CID 137457593) is 1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(N)=O)nn1-c1ccc2c(ccn2Cc2ccc(-c3ccc(CN4CCC[C@H]4CO)cc3)cc2)c1.
What is the InChIKey of 1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide?
The InChIKey is GWWXQKBWSOGOSB-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H33N5O2/c1-22-17-30(32(33)39)34-37(22)28-12-13-31-27(18-28)14-16-36(31)20-24-6-10-26(11-7-24)25-8-4-23(5-9-25)19-35-15-2-3-29(35)21-38/h4-14,16-18,29,38H,2-3,15,19-21H2,1H3,(H2,33,39)/t29-/m0/s1.
What are the key properties of 1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide?
1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide has a molecular weight of 519.65 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]indol-5-yl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 137457593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).