9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid

C30H26F3N5O6 — CID 10841408

IUPAC9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1
InChIInChI=1S/C30H26F3N5O6/c1-16(34-30(43)44-15-17-5-3-2-4-6-17)27(39)35-19-9-10-37(13-19)26-24(33)14-38-25(36-26)21(12-22(28(38)40)29(41)42)20-8-7-18(31)11-23(20)32/h2-8,11-12,14,16,19H,9-10,13,15H2,1H3,(H,34,43)(H,35,39)(H,41,42)/t16-,19?/m0/s1
InChIKeyBSOLNSZKKDSCKM-UCFFOFKASA-N
MW609.56 g/mol
LogP3.49
Rot. Bonds8

About 9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid

9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 10841408) has the molecular formula C30H26F3N5O6 and a molecular weight of 609.56 g/mol. Its IUPAC name is 9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
PubChem CID10841408
Molecular FormulaC30H26F3N5O6
Molecular Weight609.56 g/mol
Exact Mass609.18
IUPAC Name9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1
InChIInChI=1S/C30H26F3N5O6/c1-16(34-30(43)44-15-17-5-3-2-4-6-17)27(39)35-19-9-10-37(13-19)26-24(33)14-38-25(36-26)21(12-22(28(38)40)29(41)42)20-8-7-18(31)11-23(20)32/h2-8,11-12,14,16,19H,9-10,13,15H2,1H3,(H,34,43)(H,35,39)(H,41,42)/t16-,19?/m0/s1
InChIKeyBSOLNSZKKDSCKM-UCFFOFKASA-N
XLogP3.49
TPSA142.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.56
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid with MolForge

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Related Compounds

2-[(3S)-3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
CID 57374151
[2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidin-7-yl] hydrogen carbonate
CID 70284944
benzyl 9-cyclopropyl-3-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-oxopyrido[1,2-a]pyrimidine-7-carboxylate
CID 10839748
7-[3-[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]propanoylamino]pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 6618715
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamate
CID 18106493
7-[3-(2-aminopropanoylamino)pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 14555529
1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 138699023
7-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-6-fluoro-1-(4-methyl-1,2,5-oxadiazol-3-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 67784060
1-cyclopropyl-6-fluoro-4-oxo-7-[(3S)-3-(propan-2-yloxycarbonylamino)pyrrolidin-1-yl]-1,8-naphthyridine-3-carboxylic acid
CID 139803404

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 10841408) is 9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid is C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(c2nc3c(-c4ccc(F)cc4F)cc(C(=O)O)c(=O)n3cc2F)C1.
What is the InChIKey of 9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
The InChIKey is BSOLNSZKKDSCKM-UCFFOFKASA-N. The full InChI is InChI=1S/C30H26F3N5O6/c1-16(34-30(43)44-15-17-5-3-2-4-6-17)27(39)35-19-9-10-37(13-19)26-24(33)14-38-25(36-26)21(12-22(28(38)40)29(41)42)20-8-7-18(31)11-23(20)32/h2-8,11-12,14,16,19H,9-10,13,15H2,1H3,(H,34,43)(H,35,39)(H,41,42)/t16-,19?/m0/s1.
What are the key properties of 9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid?
9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 609.56 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-difluorophenyl)-3-fluoro-6-oxo-2-[3-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pyrrolidin-1-yl]pyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 10841408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).