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

C26H29ClF3N5O2 — CID 170154647

IUPAC(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-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(C(C)F)c2F)n[nH]1
InChIInChI=1S/C26H29ClF3N5O2/c1-14-9-21(34-33-14)32-24-23(30)19(16(3)28)10-18(31-24)12-26(25(36)37)7-8-35(15(2)11-26)13-17-5-4-6-20(27)22(17)29/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3,(H,36,37)(H2,31,32,33,34)/t15-,16?,26-/m1/s1
InChIKeyLECPXGQUINJXIF-GRAWABONSA-N
MW536.00 g/mol
LogP6.12
Rot. Bonds8

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

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 170154647) has the molecular formula C26H29ClF3N5O2 and a molecular weight of 536.00 g/mol. Its IUPAC name is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-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-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID170154647
Molecular FormulaC26H29ClF3N5O2
Molecular Weight536.00 g/mol
Exact Mass535.20
IUPAC Name(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-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(C(C)F)c2F)n[nH]1
InChIInChI=1S/C26H29ClF3N5O2/c1-14-9-21(34-33-14)32-24-23(30)19(16(3)28)10-18(31-24)12-26(25(36)37)7-8-35(15(2)11-26)13-17-5-4-6-20(27)22(17)29/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3,(H,36,37)(H2,31,32,33,34)/t15-,16?,26-/m1/s1
InChIKeyLECPXGQUINJXIF-GRAWABONSA-N
XLogP6.12
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.00
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-chloro-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 164812500
(2S,4S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazin-2-yl]methyl]piperidine-4-carboxylic acid
CID 164812363
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 121333423
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[4-ethyl-3,5-difluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 164812719
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(3-methyl-2-pyridinyl)-2-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 164812718
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-[[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidine-4-carboxylic acid
CID 164812643
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(trifluoromethyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 164812475
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(morpholine-4-carbonyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
CID 164812276
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-ethylpiperidine-4-carboxylic acid
CID 164812605
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-ethyl-4-[[4-ethyl-3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 164812568
(2R,4R)-1-[(2,3-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 164812576
(2-amino-2-methylpropyl) (4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylate
CID 123132329

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-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-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 170154647) is (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-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-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-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-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-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(C(C)F)c2F)n[nH]1.
What is the InChIKey of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is LECPXGQUINJXIF-GRAWABONSA-N. The full InChI is InChI=1S/C26H29ClF3N5O2/c1-14-9-21(34-33-14)32-24-23(30)19(16(3)28)10-18(31-24)12-26(25(36)37)7-8-35(15(2)11-26)13-17-5-4-6-20(27)22(17)29/h4-6,9-10,15-16H,7-8,11-13H2,1-3H3,(H,36,37)(H2,31,32,33,34)/t15-,16?,26-/m1/s1.
What are the key properties of (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
(2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 536.00 g/mol, XLogP of 6.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-[[5-fluoro-4-(1-fluoroethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 170154647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).