N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

C23H23F2N5O3 — CID 163404621

About N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 163404621) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• PubChem CID: 163404621
• Molecular Formula: C23H23F2N5O3
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.18
• IUPAC Name: N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide
• SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2CC[C@H]([C@@H](N)O)C2)n1
• InChI: InChI=1S/C23H23F2N5O3/c1-33-19-4-2-3-15(25)20(19)22-27-9-7-16(28-22)23(32)29-17-11-14(24)5-6-18(17)30-10-8-13(12-30)21(26)31/h2-7,9,11,13,21,31H,8,10,12,26H2,1H3,(H,29,32)/t13-,21-/m0/s1
• InChIKey: MQOQMDVFBAOOPH-ZSEKCTLFSA-N
• XLogP: 2.79
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The IUPAC name of N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide (CID 163404621) is N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide.

What is the SMILES notation for N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The canonical SMILES for N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2CC[C@H]([C@@H](N)O)C2)n1.

What is the InChIKey of N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

The InChIKey is MQOQMDVFBAOOPH-ZSEKCTLFSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-33-19-4-2-3-15(25)20(19)22-27-9-7-16(28-22)23(32)29-17-11-14(24)5-6-18(17)30-10-8-13(12-30)21(26)31/h2-7,9,11,13,21,31H,8,10,12,26H2,1H3,(H,29,32)/t13-,21-/m0/s1.

What are the key properties of N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide?

N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 2.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3-[(S)-amino(hydroxy)methyl]pyrrolidin-1-yl]-5-fluorophenyl]-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 163404621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).