[1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid

C27H37FN6O4 — CID 118206537

About [1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid

[1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid (PubChem CID 118206537) has the molecular formula C27H37FN6O4 and a molecular weight of 528.63 g/mol. Its IUPAC name is [1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid.

Molecular Properties

• Compound Name: [1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid
• PubChem CID: 118206537
• Molecular Formula: C27H37FN6O4
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.29
• IUPAC Name: [1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid
• SMILES: CC(C)CN(Cc1cnc2c(ccn2-c2cc(NC(C)C)c(C(=O)NCC(F)C(C)(C)O)cn2)c1)C(=O)O
• InChI: InChI=1S/C27H37FN6O4/c1-16(2)14-33(26(36)37)15-18-9-19-7-8-34(24(19)30-11-18)23-10-21(32-17(3)4)20(12-29-23)25(35)31-13-22(28)27(5,6)38/h7-12,16-17,22,38H,13-15H2,1-6H3,(H,29,32)(H,31,35)(H,36,37)
• InChIKey: XDCOEELBPIBOBC-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 132.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid?

The IUPAC name of [1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid (CID 118206537) is [1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid.

What is the SMILES notation for [1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid?

The canonical SMILES for [1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid is CC(C)CN(Cc1cnc2c(ccn2-c2cc(NC(C)C)c(C(=O)NCC(F)C(C)(C)O)cn2)c1)C(=O)O.

What is the InChIKey of [1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid?

The InChIKey is XDCOEELBPIBOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN6O4/c1-16(2)14-33(26(36)37)15-18-9-19-7-8-34(24(19)30-11-18)23-10-21(32-17(3)4)20(12-29-23)25(35)31-13-22(28)27(5,6)38/h7-12,16-17,22,38H,13-15H2,1-6H3,(H,29,32)(H,31,35)(H,36,37).

What are the key properties of [1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid?

[1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid has a molecular weight of 528.63 g/mol, XLogP of 4.22, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[(2-fluoro-3-hydroxy-3-methylbutyl)carbamoyl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]methyl-(2-methylpropyl)carbamic acid is sourced from PubChem (CID 118206537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).