N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine

C29H37ClF3N5 — CID 166678053

About N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine

N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine (PubChem CID 166678053) has the molecular formula C29H37ClF3N5 and a molecular weight of 548.10 g/mol. Its IUPAC name is N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine
• PubChem CID: 166678053
• Molecular Formula: C29H37ClF3N5
• Molecular Weight: 548.10 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine
• SMILES: Cc1cc(Nc2cc(C(C)(C)F)c(F)c(CC3CCN(Cc4cccc(Cl)c4F)CC3)n2)nn1C(C)(C)C
• InChI: InChI=1S/C29H37ClF3N5/c1-18-14-25(36-38(18)28(2,3)4)35-24-16-21(29(5,6)33)27(32)23(34-24)15-19-10-12-37(13-11-19)17-20-8-7-9-22(30)26(20)31/h7-9,14,16,19H,10-13,15,17H2,1-6H3,(H,34,35,36)
• InChIKey: OGNSYLBHHRYDMG-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.10
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine?

The IUPAC name of N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine (CID 166678053) is N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine.

What is the SMILES notation for N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine?

The canonical SMILES for N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine is Cc1cc(Nc2cc(C(C)(C)F)c(F)c(CC3CCN(Cc4cccc(Cl)c4F)CC3)n2)nn1C(C)(C)C.

What is the InChIKey of N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine?

The InChIKey is OGNSYLBHHRYDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClF3N5/c1-18-14-25(36-38(18)28(2,3)4)35-24-16-21(29(5,6)33)27(32)23(34-24)15-19-10-12-37(13-11-19)17-20-8-7-9-22(30)26(20)31/h7-9,14,16,19H,10-13,15,17H2,1-6H3,(H,34,35,36).

What are the key properties of N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine?

N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine has a molecular weight of 548.10 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-tert-butyl-5-methylpyrazol-3-yl)-6-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-4-yl]methyl]-5-fluoro-4-(2-fluoropropan-2-yl)pyridin-2-amine is sourced from PubChem (CID 166678053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).