3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol

C27H22FN7O — CID 137311422

About 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol

3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol (PubChem CID 137311422) has the molecular formula C27H22FN7O and a molecular weight of 479.52 g/mol. Its IUPAC name is 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol.

Molecular Properties

• Compound Name: 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
• PubChem CID: 137311422
• Molecular Formula: C27H22FN7O
• Molecular Weight: 479.52 g/mol
• Exact Mass: 479.19
• IUPAC Name: 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol
• SMILES: CC(C)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(O)cc(F)c6)cncc5[nH]4)n[nH]c3cn2)c1
• InChI: InChI=1S/C27H22FN7O/c1-14(2)32-18-4-16(9-29-10-18)23-8-21-26(13-31-23)34-35-27(21)24-7-20-22(11-30-12-25(20)33-24)15-3-17(28)6-19(36)5-15/h3-14,32-33,36H,1-2H3,(H,34,35)
• InChIKey: RPDMIGKITAVBPD-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 115.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.52
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?

The IUPAC name of 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol (CID 137311422) is 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol.

What is the SMILES notation for 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?

The canonical SMILES for 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol is CC(C)Nc1cncc(-c2cc3c(-c4cc5c(-c6cc(O)cc(F)c6)cncc5[nH]4)n[nH]c3cn2)c1.

What is the InChIKey of 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?

The InChIKey is RPDMIGKITAVBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN7O/c1-14(2)32-18-4-16(9-29-10-18)23-8-21-26(13-31-23)34-35-27(21)24-7-20-22(11-30-12-25(20)33-24)15-3-17(28)6-19(36)5-15/h3-14,32-33,36H,1-2H3,(H,34,35).

What are the key properties of 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol?

3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol has a molecular weight of 479.52 g/mol, XLogP of 5.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenol is sourced from PubChem (CID 137311422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).