(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

C29H33ClF2N6O4 — CID 164812276

IUPAC(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
SMILESCc1cc(Nc2cc(C(=O)N3CCOCC3)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C29H33ClF2N6O4/c1-17-12-24(36-35-17)34-23-13-20(27(39)37-8-10-42-11-9-37)26(32)22(33-23)15-29(28(40)41)6-7-38(18(2)14-29)16-19-4-3-5-21(30)25(19)31/h3-5,12-13,18H,6-11,14-16H2,1-2H3,(H,40,41)(H2,33,34,35,36)/t18-,29-/m1/s1
InChIKeyJTEDQOSILVJDLY-LDLUVENISA-N
MW603.07 g/mol
LogP4.56
Rot. Bonds8

About (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

(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 (PubChem CID 164812276) has the molecular formula C29H33ClF2N6O4 and a molecular weight of 603.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164812276
Molecular FormulaC29H33ClF2N6O4
Molecular Weight603.07 g/mol
Exact Mass602.22
IUPAC Name(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
SMILESCc1cc(Nc2cc(C(=O)N3CCOCC3)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIInChI=1S/C29H33ClF2N6O4/c1-17-12-24(36-35-17)34-23-13-20(27(39)37-8-10-42-11-9-37)26(32)22(33-23)15-29(28(40)41)6-7-38(18(2)14-29)16-19-4-3-5-21(30)25(19)31/h3-5,12-13,18H,6-11,14-16H2,1-2H3,(H,40,41)(H2,33,34,35,36)/t18-,29-/m1/s1
InChIKeyJTEDQOSILVJDLY-LDLUVENISA-N
XLogP4.56
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.07
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Nc2cc(C(=O)N3CCOCC3)c(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1.
What is the InChIKey of (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?
The InChIKey is JTEDQOSILVJDLY-LDLUVENISA-N. The full InChI is InChI=1S/C29H33ClF2N6O4/c1-17-12-24(36-35-17)34-23-13-20(27(39)37-8-10-42-11-9-37)26(32)22(33-23)15-29(28(40)41)6-7-38(18(2)14-29)16-19-4-3-5-21(30)25(19)31/h3-5,12-13,18H,6-11,14-16H2,1-2H3,(H,40,41)(H2,33,34,35,36)/t18-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 603.07 g/mol, XLogP of 4.56, 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-[[3-fluoro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-(morpholine-4-carbonyl)-2-pyridinyl]methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 164812276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).