(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

C23H20ClF3N4O5 — CID 73330542

IUPAC(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
SMILESCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C23H20ClF3N4O5/c1-35-23(34)18-16(9-31-4-5-36-10-17(31)22(32)33)29-21(20-15(27)7-12(26)8-28-20)30-19(18)13-3-2-11(25)6-14(13)24/h2-3,6-8,17,19H,4-5,9-10H2,1H3,(H,29,30)(H,32,33)/t17-,19-/m0/s1
InChIKeyOSJBBOQMRSHDIY-HKUYNNGSSA-N
MW524.88 g/mol
LogP2.46
Rot. Bonds6

About (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid

(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (PubChem CID 73330542) has the molecular formula C23H20ClF3N4O5 and a molecular weight of 524.88 g/mol. Its IUPAC name is (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
PubChem CID73330542
Molecular FormulaC23H20ClF3N4O5
Molecular Weight524.88 g/mol
Exact Mass524.11
IUPAC Name(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid
SMILESCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl
InChIInChI=1S/C23H20ClF3N4O5/c1-35-23(34)18-16(9-31-4-5-36-10-17(31)22(32)33)29-21(20-15(27)7-12(26)8-28-20)30-19(18)13-3-2-11(25)6-14(13)24/h2-3,6-8,17,19H,4-5,9-10H2,1H3,(H,29,30)(H,32,33)/t17-,19-/m0/s1
InChIKeyOSJBBOQMRSHDIY-HKUYNNGSSA-N
XLogP2.46
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.88
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid (CID 73330542) is (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2ncc(F)cc2F)=N[C@H]1c1ccc(F)cc1Cl.
What is the InChIKey of (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?
The InChIKey is OSJBBOQMRSHDIY-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H20ClF3N4O5/c1-35-23(34)18-16(9-31-4-5-36-10-17(31)22(32)33)29-21(20-15(27)7-12(26)8-28-20)30-19(18)13-3-2-11(25)6-14(13)24/h2-3,6-8,17,19H,4-5,9-10H2,1H3,(H,29,30)(H,32,33)/t17-,19-/m0/s1.
What are the key properties of (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid?
(3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid has a molecular weight of 524.88 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(4R)-4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 73330542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).