N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C27H38FN7O2 — CID 71133740

About N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 71133740) has the molecular formula C27H38FN7O2 and a molecular weight of 511.65 g/mol. Its IUPAC name is N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 71133740
• Molecular Formula: C27H38FN7O2
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.31
• IUPAC Name: N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)N[C@H](C(=O)N1CCCC1c1cc(N)nc(N(N)c2ccc(F)cc2)c1)C1CCCCC1
• InChI: InChI=1S/C27H38FN7O2/c1-17(31-2)26(36)33-25(18-7-4-3-5-8-18)27(37)34-14-6-9-22(34)19-15-23(29)32-24(16-19)35(30)21-12-10-20(28)11-13-21/h10-13,15-18,22,25,31H,3-9,14,30H2,1-2H3,(H2,29,32)(H,33,36)/t17?,22?,25-/m0/s1
• InChIKey: NOMHWZSBPZAKRF-AXCVFNIJSA-N
• XLogP: 3.15
• TPSA: 129.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 71133740) is N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@H](C(=O)N1CCCC1c1cc(N)nc(N(N)c2ccc(F)cc2)c1)C1CCCCC1.

What is the InChIKey of N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is NOMHWZSBPZAKRF-AXCVFNIJSA-N. The full InChI is InChI=1S/C27H38FN7O2/c1-17(31-2)26(36)33-25(18-7-4-3-5-8-18)27(37)34-14-6-9-22(34)19-15-23(29)32-24(16-19)35(30)21-12-10-20(28)11-13-21/h10-13,15-18,22,25,31H,3-9,14,30H2,1-2H3,(H2,29,32)(H,33,36)/t17?,22?,25-/m0/s1.

What are the key properties of N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?

N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 511.65 g/mol, XLogP of 3.15, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[2-[2-amino-6-(N-amino-4-fluoroanilino)-4-pyridinyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 71133740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).