tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate

C35H46ClF2N5O2 — CID 163303912

About tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate

tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate (PubChem CID 163303912) has the molecular formula C35H46ClF2N5O2 and a molecular weight of 642.24 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate
• PubChem CID: 163303912
• Molecular Formula: C35H46ClF2N5O2
• Molecular Weight: 642.24 g/mol
• Exact Mass: 641.33
• IUPAC Name: tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate
• SMILES: C=C(C)c1cc(Nc2cc(C)n(C(C)(C)C)n2)nc(C[C@@]2(C(=O)OC(C)(C)C)CCN(Cc3cccc(Cl)c3F)[C@H](C)C2)c1F
• InChI: InChI=1S/C35H46ClF2N5O2/c1-21(2)25-17-28(40-29-16-22(3)43(41-29)33(5,6)7)39-27(31(25)38)19-35(32(44)45-34(8,9)10)14-15-42(23(4)18-35)20-24-12-11-13-26(36)30(24)37/h11-13,16-17,23H,1,14-15,18-20H2,2-10H3,(H,39,40,41)/t23-,35-/m1/s1
• InChIKey: HPAQDEVPYOWXCK-JEHQLEFQSA-N
• XLogP: 8.60
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.24
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate?

The IUPAC name of tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate (CID 163303912) is tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate is C=C(C)c1cc(Nc2cc(C)n(C(C)(C)C)n2)nc(C[C@@]2(C(=O)OC(C)(C)C)CCN(Cc3cccc(Cl)c3F)[C@H](C)C2)c1F.

What is the InChIKey of tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate?

The InChIKey is HPAQDEVPYOWXCK-JEHQLEFQSA-N. The full InChI is InChI=1S/C35H46ClF2N5O2/c1-21(2)25-17-28(40-29-16-22(3)43(41-29)33(5,6)7)39-27(31(25)38)19-35(32(44)45-34(8,9)10)14-15-42(23(4)18-35)20-24-12-11-13-26(36)30(24)37/h11-13,16-17,23H,1,14-15,18-20H2,2-10H3,(H,39,40,41)/t23-,35-/m1/s1.

What are the key properties of tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate?

tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate has a molecular weight of 642.24 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-4-[[6-[(1-tert-butyl-5-methylpyrazol-3-yl)amino]-3-fluoro-4-prop-1-en-2-yl-2-pyridinyl]methyl]-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperidine-4-carboxylate is sourced from PubChem (CID 163303912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).