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

C27H30ClF2N5O2 — CID 164812382

IUPAC(2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2ccc(F)c(CC3(C(=O)O)CCN(C4(Cc5cccc(Cl)c5F)CC4)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C27H30ClF2N5O2/c1-16-12-23(34-33-16)32-22-7-6-20(29)21(31-22)15-26(25(36)37)10-11-35(17(2)13-26)27(8-9-27)14-18-4-3-5-19(28)24(18)30/h3-7,12,17H,8-11,13-15H2,1-2H3,(H,36,37)(H2,31,32,33,34)/t17-,26?/m1/s1
InChIKeyAWQXECNMSKBULG-SIHBAMTISA-N
MW530.02 g/mol
LogP5.66
Rot. Bonds8

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

(2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 164812382) has the molecular formula C27H30ClF2N5O2 and a molecular weight of 530.02 g/mol. Its IUPAC name is (2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID164812382
Molecular FormulaC27H30ClF2N5O2
Molecular Weight530.02 g/mol
Exact Mass529.21
IUPAC Name(2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1cc(Nc2ccc(F)c(CC3(C(=O)O)CCN(C4(Cc5cccc(Cl)c5F)CC4)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C27H30ClF2N5O2/c1-16-12-23(34-33-16)32-22-7-6-20(29)21(31-22)15-26(25(36)37)10-11-35(17(2)13-26)27(8-9-27)14-18-4-3-5-19(28)24(18)30/h3-7,12,17H,8-11,13-15H2,1-2H3,(H,36,37)(H2,31,32,33,34)/t17-,26?/m1/s1
InChIKeyAWQXECNMSKBULG-SIHBAMTISA-N
XLogP5.66
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-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)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of (2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid (CID 164812382) is (2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is Cc1cc(Nc2ccc(F)c(CC3(C(=O)O)CCN(C4(Cc5cccc(Cl)c5F)CC4)[C@H](C)C3)n2)n[nH]1.
What is the InChIKey of (2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is AWQXECNMSKBULG-SIHBAMTISA-N. The full InChI is InChI=1S/C27H30ClF2N5O2/c1-16-12-23(34-33-16)32-22-7-6-20(29)21(31-22)15-26(25(36)37)10-11-35(17(2)13-26)27(8-9-27)14-18-4-3-5-19(28)24(18)30/h3-7,12,17H,8-11,13-15H2,1-2H3,(H,36,37)(H2,31,32,33,34)/t17-,26?/m1/s1.
What are the key properties of (2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid?
(2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 530.02 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-[(3-chloro-2-fluorophenyl)methyl]cyclopropyl]-4-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164812382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).