(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

C27H31ClF3N5O3 — CID 164812465

IUPAC(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2cc(C(C)(C)O)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4c(F)ccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C27H31ClF3N5O3/c1-14-9-22(35-34-14)33-21-10-17(26(3,4)39)24(31)20(32-21)12-27(25(37)38)7-8-36(15(2)11-27)13-16-19(29)6-5-18(28)23(16)30/h5-6,9-10,15,39H,7-8,11-13H2,1-4H3,(H,37,38)(H2,32,33,34,35)/t15-,27-/m1/s1
InChIKeyYPIMIDFSMTVBRE-YVORESIASA-N
MW566.02 g/mol
LogP5.45
Rot. Bonds8

About (2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid

(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 164812465) has the molecular formula C27H31ClF3N5O3 and a molecular weight of 566.02 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID164812465
Molecular FormulaC27H31ClF3N5O3
Molecular Weight566.02 g/mol
Exact Mass565.21
IUPAC Name(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2cc(C(C)(C)O)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4c(F)ccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C27H31ClF3N5O3/c1-14-9-22(35-34-14)33-21-10-17(26(3,4)39)24(31)20(32-21)12-27(25(37)38)7-8-36(15(2)11-27)13-16-19(29)6-5-18(28)23(16)30/h5-6,9-10,15,39H,7-8,11-13H2,1-4H3,(H,37,38)(H2,32,33,34,35)/t15-,27-/m1/s1
InChIKeyYPIMIDFSMTVBRE-YVORESIASA-N
XLogP5.45
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.02
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 164812465) is (2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is Cc1cc(Nc2cc(C(C)(C)O)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4c(F)ccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1.
What is the InChIKey of (2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is YPIMIDFSMTVBRE-YVORESIASA-N. The full InChI is InChI=1S/C27H31ClF3N5O3/c1-14-9-22(35-34-14)33-21-10-17(26(3,4)39)24(31)20(32-21)12-27(25(37)38)7-8-36(15(2)11-27)13-16-19(29)6-5-18(28)23(16)30/h5-6,9-10,15,39H,7-8,11-13H2,1-4H3,(H,37,38)(H2,32,33,34,35)/t15-,27-/m1/s1.
What are the key properties of (2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
(2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 566.02 g/mol, XLogP of 5.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-[[3-fluoro-4-(2-hydroxypropan-2-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164812465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).