(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

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

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Related Compounds

4-[6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 135379141
(3S)-4-[1-[4-(aminomethyl)-2,6-dimethylphenyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 170338599
(3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175271131
4-[1-[2-(difluoromethyl)-4-methyl-3-pyridinyl]-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175118356
6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235804
(3S)-4-[6-chloro-1-(2-cyano-6-propan-2-ylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235488
(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 135379237
(3S)-4-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-[4-methyl-2-(3,3,3-trifluoroprop-1-en-2-yl)-3-pyridinyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175120650
4-[6-cyano-7-(2-fluoro-3-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175271178
6-chloro-4-[(2S)-4-[2-(2,6-dichlorophenoxy)acetyl]-2-methylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 167313951
1-(2-cyclopropyl-6-methylsulfonylphenyl)-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 156805796
2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid
CID 175788582

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).