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(3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C28H25F2N5O5 — CID 175555497

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCOC(=O)c1cccc(C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(F)c(-c3ccccc3F)nc21
InChIInChI=1S/C28H25F2N5O5/c1-15-7-6-9-18(26(36)40-3)23(15)35-25-19(13-21(30)22(31-25)17-8-4-5-10-20(17)29)24(32-27(35)37)34-12-11-33(28(38)39)14-16(34)2/h4-10,13,16H,11-12,14H2,1-3H3,(H,38,39)/t16-/m0/s1
InChIKeyWELDQDIXUIPSJN-INIZCTEOSA-N
MW549.53 g/mol
LogP4.01
Rot. Bonds4

About (3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175555497) has the molecular formula C28H25F2N5O5 and a molecular weight of 549.53 g/mol. Its IUPAC name is (3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID175555497
Molecular FormulaC28H25F2N5O5
Molecular Weight549.53 g/mol
Exact Mass549.18
IUPAC Name(3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCOC(=O)c1cccc(C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(F)c(-c3ccccc3F)nc21
InChIInChI=1S/C28H25F2N5O5/c1-15-7-6-9-18(26(36)40-3)23(15)35-25-19(13-21(30)22(31-25)17-8-4-5-10-20(17)29)24(32-27(35)37)34-12-11-33(28(38)39)14-16(34)2/h4-10,13,16H,11-12,14H2,1-3H3,(H,38,39)/t16-/m0/s1
InChIKeyWELDQDIXUIPSJN-INIZCTEOSA-N
XLogP4.01
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 175555497) is (3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is COC(=O)c1cccc(C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(F)c(-c3ccccc3F)nc21.
What is the InChIKey of (3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is WELDQDIXUIPSJN-INIZCTEOSA-N. The full InChI is InChI=1S/C28H25F2N5O5/c1-15-7-6-9-18(26(36)40-3)23(15)35-25-19(13-21(30)22(31-25)17-8-4-5-10-20(17)29)24(32-27(35)37)34-12-11-33(28(38)39)14-16(34)2/h4-10,13,16H,11-12,14H2,1-3H3,(H,38,39)/t16-/m0/s1.
What are the key properties of (3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 549.53 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175555497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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