(3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

C23H28F3N5O2 — CID 158312086

About (3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide

(3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (PubChem CID 158312086) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is (3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• PubChem CID: 158312086
• Molecular Formula: C23H28F3N5O2
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.22
• IUPAC Name: (3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
• SMILES: Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(NC2CC(O)C2)c1
• InChI: InChI=1S/C23H28F3N5O2/c1-13-2-3-16(29-22(33)31-5-4-14(12-31)11-23(24,25)26)10-19(13)15-6-20(27)30-21(7-15)28-17-8-18(32)9-17/h2-3,6-7,10,14,17-18,32H,4-5,8-9,11-12H2,1H3,(H,29,33)(H3,27,28,30)/t14-,17?,18?/m0/s1
• InChIKey: AYAOXPYRESQXOM-NNGSBXSVSA-N
• XLogP: 4.38
• TPSA: 103.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide (CID 158312086) is (3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is Cc1ccc(NC(=O)N2CC[C@@H](CC(F)(F)F)C2)cc1-c1cc(N)nc(NC2CC(O)C2)c1.

What is the InChIKey of (3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

The InChIKey is AYAOXPYRESQXOM-NNGSBXSVSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c1-13-2-3-16(29-22(33)31-5-4-14(12-31)11-23(24,25)26)10-19(13)15-6-20(27)30-21(7-15)28-17-8-18(32)9-17/h2-3,6-7,10,14,17-18,32H,4-5,8-9,11-12H2,1H3,(H,29,33)(H3,27,28,30)/t14-,17?,18?/m0/s1.

What are the key properties of (3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide?

(3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 4.38, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-amino-6-[(3-hydroxycyclobutyl)amino]-4-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 158312086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).