N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide

C22H23F2N5O2 — CID 67030347

About N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide

N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide (PubChem CID 67030347) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide
• PubChem CID: 67030347
• Molecular Formula: C22H23F2N5O2
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.18
• IUPAC Name: N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide
• SMILES: Cc1cc[nH]c1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1C
• InChI: InChI=1S/C22H23F2N5O2/c1-12-7-8-26-20(12)22(31)29-18(10-14-3-5-16(23)17(24)9-14)21(30)27-11-15-4-6-19(25)28-13(15)2/h3-9,18,26H,10-11H2,1-2H3,(H2,25,28)(H,27,30)(H,29,31)/t18-/m0/s1
• InChIKey: FHXFPHRIQWADBQ-SFHVURJKSA-N
• XLogP: 2.54
• TPSA: 112.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide (CID 67030347) is N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide is Cc1cc[nH]c1C(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NCc1ccc(N)nc1C.

What is the InChIKey of N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide?

The InChIKey is FHXFPHRIQWADBQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-12-7-8-26-20(12)22(31)29-18(10-14-3-5-16(23)17(24)9-14)21(30)27-11-15-4-6-19(25)28-13(15)2/h3-9,18,26H,10-11H2,1-2H3,(H2,25,28)(H,27,30)(H,29,31)/t18-/m0/s1.

What are the key properties of N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide?

N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 2.54, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-3-(3,4-difluorophenyl)-1-oxopropan-2-yl]-3-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 67030347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).