N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide

C27H21FN6OS — CID 137114032

About N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide

N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide (PubChem CID 137114032) has the molecular formula C27H21FN6OS and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
• PubChem CID: 137114032
• Molecular Formula: C27H21FN6OS
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.15
• IUPAC Name: N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C27H21FN6OS/c1-14(2)27(35)31-17-9-16(12-29-13-17)15-3-4-21-18(10-15)25(34-33-21)22-11-19-20(32-22)7-8-30-26(19)23-5-6-24(28)36-23/h3-14,32H,1-2H3,(H,31,35)(H,33,34)
• InChIKey: QMKXMDAOUYCVGK-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

The IUPAC name of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide (CID 137114032) is N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide.

What is the SMILES notation for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

The canonical SMILES for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccc(F)s6)nccc5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

The InChIKey is QMKXMDAOUYCVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6OS/c1-14(2)27(35)31-17-9-16(12-29-13-17)15-3-4-21-18(10-15)25(34-33-21)22-11-19-20(32-22)7-8-30-26(19)23-5-6-24(28)36-23/h3-14,32H,1-2H3,(H,31,35)(H,33,34).

What are the key properties of N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide?

N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide has a molecular weight of 496.57 g/mol, XLogP of 6.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 137114032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).