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

C27H27ClF2N6O2S — CID 164812401

IUPAC(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)cc(-c3nccs3)c2F)n[nH]1
InChIInChI=1S/C27H27ClF2N6O2S/c1-15-10-21(35-34-15)33-24-23(30)19(25-31-7-9-39-25)11-18(32-24)13-27(26(37)38)6-8-36(16(2)12-27)14-17-4-3-5-20(28)22(17)29/h3-5,7,9-11,16H,6,8,12-14H2,1-2H3,(H,37,38)(H2,32,33,34,35)/t16-,27-/m1/s1
InChIKeyDUUWSIGRNVROEJ-CHAGWJKLSA-N
MW573.07 g/mol
LogP6.21
Rot. Bonds8

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

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 164812401) has the molecular formula C27H27ClF2N6O2S and a molecular weight of 573.07 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID164812401
Molecular FormulaC27H27ClF2N6O2S
Molecular Weight573.07 g/mol
Exact Mass572.16
IUPAC Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)cc(-c3nccs3)c2F)n[nH]1
InChIInChI=1S/C27H27ClF2N6O2S/c1-15-10-21(35-34-15)33-24-23(30)19(25-31-7-9-39-25)11-18(32-24)13-27(26(37)38)6-8-36(16(2)12-27)14-17-4-3-5-20(28)22(17)29/h3-5,7,9-11,16H,6,8,12-14H2,1-2H3,(H,37,38)(H2,32,33,34,35)/t16-,27-/m1/s1
InChIKeyDUUWSIGRNVROEJ-CHAGWJKLSA-N
XLogP6.21
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.07
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-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-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 164812401) is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is Cc1cc(Nc2nc(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)cc(-c3nccs3)c2F)n[nH]1.
What is the InChIKey of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is DUUWSIGRNVROEJ-CHAGWJKLSA-N. The full InChI is InChI=1S/C27H27ClF2N6O2S/c1-15-10-21(35-34-15)33-24-23(30)19(25-31-7-9-39-25)11-18(32-24)13-27(26(37)38)6-8-36(16(2)12-27)14-17-4-3-5-20(28)22(17)29/h3-5,7,9-11,16H,6,8,12-14H2,1-2H3,(H,37,38)(H2,32,33,34,35)/t16-,27-/m1/s1.
What are the key properties of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 573.07 g/mol, XLogP of 6.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(1,3-thiazol-2-yl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164812401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).