2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide

C25H31F2N7O — CID 67456829

About 2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide

2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide (PubChem CID 67456829) has the molecular formula C25H31F2N7O and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide
• PubChem CID: 67456829
• Molecular Formula: C25H31F2N7O
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.26
• IUPAC Name: 2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide
• SMILES: CC(C)C(N)C(=O)NCc1cc(F)c(Nc2cc(C3CC3)[nH]n2)nc1N[C@@H](C)c1ccc(F)cc1
• InChI: InChI=1S/C25H31F2N7O/c1-13(2)22(28)25(35)29-12-17-10-19(27)24(31-21-11-20(33-34-21)16-4-5-16)32-23(17)30-14(3)15-6-8-18(26)9-7-15/h6-11,13-14,16,22H,4-5,12,28H2,1-3H3,(H,29,35)(H3,30,31,32,33,34)/t14-,22?/m0/s1
• InChIKey: AYPMXIMNEQIFHK-XLEXHMCLSA-N
• XLogP: 4.48
• TPSA: 120.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide?

The IUPAC name of 2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide (CID 67456829) is 2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide.

What is the SMILES notation for 2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide?

The canonical SMILES for 2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide is CC(C)C(N)C(=O)NCc1cc(F)c(Nc2cc(C3CC3)[nH]n2)nc1N[C@@H](C)c1ccc(F)cc1.

What is the InChIKey of 2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide?

The InChIKey is AYPMXIMNEQIFHK-XLEXHMCLSA-N. The full InChI is InChI=1S/C25H31F2N7O/c1-13(2)22(28)25(35)29-12-17-10-19(27)24(31-21-11-20(33-34-21)16-4-5-16)32-23(17)30-14(3)15-6-8-18(26)9-7-15/h6-11,13-14,16,22H,4-5,12,28H2,1-3H3,(H,29,35)(H3,30,31,32,33,34)/t14-,22?/m0/s1.

What are the key properties of 2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide?

2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide has a molecular weight of 483.57 g/mol, XLogP of 4.48, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]-3-methylbutanamide is sourced from PubChem (CID 67456829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).