(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

C28H35ClF2N6O2 — CID 123132329

IUPAC(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
SMILESCc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)OCC(C)(C)N)CCN(Cc4cccc(Cl)c4F)C(C)C3)n2)n[nH]1
InChIInChI=1S/C28H35ClF2N6O2/c1-17-12-24(36-35-17)34-23-9-8-21(30)22(33-23)14-28(26(38)39-16-27(3,4)32)10-11-37(18(2)13-28)15-19-6-5-7-20(29)25(19)31/h5-9,12,18H,10-11,13-16,32H2,1-4H3,(H2,33,34,35,36)/t18?,28-/m1/s1
InChIKeyYPVQXBAUBROJRV-VZPMCMERSA-N
MW561.08 g/mol
LogP5.28
Rot. Bonds9

About (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

(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 (PubChem CID 123132329) has the molecular formula C28H35ClF2N6O2 and a molecular weight of 561.08 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123132329
Molecular FormulaC28H35ClF2N6O2
Molecular Weight561.08 g/mol
Exact Mass560.25
IUPAC Name(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
SMILESCc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)OCC(C)(C)N)CCN(Cc4cccc(Cl)c4F)C(C)C3)n2)n[nH]1
InChIInChI=1S/C28H35ClF2N6O2/c1-17-12-24(36-35-17)34-23-9-8-21(30)22(33-23)14-28(26(38)39-16-27(3,4)32)10-11-37(18(2)13-28)15-19-6-5-7-20(29)25(19)31/h5-9,12,18H,10-11,13-16,32H2,1-4H3,(H2,33,34,35,36)/t18?,28-/m1/s1
InChIKeyYPVQXBAUBROJRV-VZPMCMERSA-N
XLogP5.28
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)OCC(C)(C)N)CCN(Cc4cccc(Cl)c4F)C(C)C3)n2)n[nH]1.
What is the InChIKey of (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?
The InChIKey is YPVQXBAUBROJRV-VZPMCMERSA-N. The full InChI is InChI=1S/C28H35ClF2N6O2/c1-17-12-24(36-35-17)34-23-9-8-21(30)22(33-23)14-28(26(38)39-16-27(3,4)32)10-11-37(18(2)13-28)15-19-6-5-7-20(29)25(19)31/h5-9,12,18H,10-11,13-16,32H2,1-4H3,(H2,33,34,35,36)/t18?,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 561.08 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123132329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).