3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide

C36H38FN7O3 — CID 67333433

IUPAC3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2cccc(C(N)=O)c2C)n(Cc2cc(N3CCCC3)cc(-n3cc(C)c4cc(F)ccc43)c2)c1=O
InChIInChI=1S/C36H38FN7O3/c1-21-19-43(32-11-10-25(37)16-30(21)32)27-15-24(14-26(17-27)42-12-5-6-13-42)20-44-34(29-9-7-8-28(22(29)2)33(38)45)40-18-31(36(44)47)41-35(46)23(3)39-4/h7-11,14-19,23,39H,5-6,12-13,20H2,1-4H3,(H2,38,45)(H,41,46)/t23-/m0/s1
InChIKeySBUKMURVVJQRDI-QHCPKHFHSA-N
MW635.74 g/mol
LogP4.90
Rot. Bonds9

About 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide

3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide (PubChem CID 67333433) has the molecular formula C36H38FN7O3 and a molecular weight of 635.74 g/mol. Its IUPAC name is 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide
PubChem CID67333433
Molecular FormulaC36H38FN7O3
Molecular Weight635.74 g/mol
Exact Mass635.30
IUPAC Name3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide
SMILESCN[C@@H](C)C(=O)Nc1cnc(-c2cccc(C(N)=O)c2C)n(Cc2cc(N3CCCC3)cc(-n3cc(C)c4cc(F)ccc43)c2)c1=O
InChIInChI=1S/C36H38FN7O3/c1-21-19-43(32-11-10-25(37)16-30(21)32)27-15-24(14-26(17-27)42-12-5-6-13-42)20-44-34(29-9-7-8-28(22(29)2)33(38)45)40-18-31(36(44)47)41-35(46)23(3)39-4/h7-11,14-19,23,39H,5-6,12-13,20H2,1-4H3,(H2,38,45)(H,41,46)/t23-/m0/s1
InChIKeySBUKMURVVJQRDI-QHCPKHFHSA-N
XLogP4.90
TPSA127.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.74
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide with MolForge

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Related Compounds

3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,2-dimethylbenzamide
CID 59510632
3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide
CID 67318577
N-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)acetamide
CID 143693229
N-[2-(3-cyanophenyl)-1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 67317551
(2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-tetrazol-5-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide
CID 59510599
3-[1-[[3-(5-fluoro-3-methylindol-1-yl)phenyl]methyl]-5-[2-(methylamino)propanoylamino]-6-oxo-2-pyridinyl]-N,N,2-trimethylbenzamide
CID 66992722
N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-oxo-2-[3-(2H-triazol-4-yl)phenyl]pyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109100
3-[1-[[3-(4-fluorobenzoyl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-N,4-dimethylbenzamide
CID 59510645
3-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrazin-2-yl]-N,2-dimethylbenzamide
CID 59510618
(2S)-N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-2-oxo-3-pyridinyl]-2-(methylamino)propanamide
CID 25106731
N-[1-[[5-(5-fluoro-3-methylindol-1-yl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]-2-(methylamino)propanamide
CID 66992592
(2S)-N-[1-[[5-(5-fluoroindol-1-yl)-3-pyridinyl]methyl]-2-(2-methylphenyl)-6-oxopyrimidin-5-yl]-2-(methylamino)propanamide
CID 25109282

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide?
The IUPAC name of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide (CID 67333433) is 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide.
What is the SMILES notation for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide?
The canonical SMILES for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide is CN[C@@H](C)C(=O)Nc1cnc(-c2cccc(C(N)=O)c2C)n(Cc2cc(N3CCCC3)cc(-n3cc(C)c4cc(F)ccc43)c2)c1=O.
What is the InChIKey of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide?
The InChIKey is SBUKMURVVJQRDI-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H38FN7O3/c1-21-19-43(32-11-10-25(37)16-30(21)32)27-15-24(14-26(17-27)42-12-5-6-13-42)20-44-34(29-9-7-8-28(22(29)2)33(38)45)40-18-31(36(44)47)41-35(46)23(3)39-4/h7-11,14-19,23,39H,5-6,12-13,20H2,1-4H3,(H2,38,45)(H,41,46)/t23-/m0/s1.
What are the key properties of 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide?
3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide has a molecular weight of 635.74 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(5-fluoro-3-methylindol-1-yl)-5-pyrrolidin-1-ylphenyl]methyl]-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxopyrimidin-2-yl]-2-methylbenzamide is sourced from PubChem (CID 67333433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).