US12473304, Example 322

C32H31FN8O — CID 156829809

IUPAC[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCC1=C2C=CC(=CN2N=C1C3=CC4=C(N3CC5CC5)N=C(C=C4)C6=C7C=NNC7=CC=C6)C(=O)N8C[C@@H](C[C@H](C8)F)N
InChIInChI=1S/C32H31FN8O/c1-18-28-10-8-21(32(42)39-16-22(33)12-23(34)17-39)15-41(28)38-30(18)29-11-20-7-9-26(36-31(20)40(29)14-19-5-6-19)24-3-2-4-27-25(24)13-35-37-27/h2-4,7-11,13,15,19,22-23H,5-6,12,14,16-17,34H2,1H3,(H,35,37)/t22-,23-/m1/s1
InChIKeyZPKBUSMWNOANCW-DHIUTWEWSA-N
MW562.60 g/mol
LogP3.60
Rot. Bonds5

About US12473304, Example 322

US12473304, Example 322 (PubChem CID 156829809) has the molecular formula C32H31FN8O and a molecular weight of 562.60 g/mol. Its IUPAC name is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.

Molecular Properties

Compound NameUS12473304, Example 322
PubChem CID156829809
Molecular FormulaC32H31FN8O
Molecular Weight562.60 g/mol
Exact Mass562.26
IUPAC Name[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone
SMILESCC1=C2C=CC(=CN2N=C1C3=CC4=C(N3CC5CC5)N=C(C=C4)C6=C7C=NNC7=CC=C6)C(=O)N8C[C@@H](C[C@H](C8)F)N
InChIInChI=1S/C32H31FN8O/c1-18-28-10-8-21(32(42)39-16-22(33)12-23(34)17-39)15-41(28)38-30(18)29-11-20-7-9-26(36-31(20)40(29)14-19-5-6-19)24-3-2-4-27-25(24)13-35-37-27/h2-4,7-11,13,15,19,22-23H,5-6,12,14,16-17,34H2,1H3,(H,35,37)/t22-,23-/m1/s1
InChIKeyZPKBUSMWNOANCW-DHIUTWEWSA-N
XLogP3.60
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity1000

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of US12473304, Example 322?
The IUPAC name of US12473304, Example 322 (CID 156829809) is [(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(1H-indazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridin-6-yl]methanone.
What is the SMILES notation for US12473304, Example 322?
The canonical SMILES for US12473304, Example 322 is CC1=C2C=CC(=CN2N=C1C3=CC4=C(N3CC5CC5)N=C(C=C4)C6=C7C=NNC7=CC=C6)C(=O)N8C[C@@H](C[C@H](C8)F)N.
What is the InChIKey of US12473304, Example 322?
The InChIKey is ZPKBUSMWNOANCW-DHIUTWEWSA-N. The full InChI is InChI=1S/C32H31FN8O/c1-18-28-10-8-21(32(42)39-16-22(33)12-23(34)17-39)15-41(28)38-30(18)29-11-20-7-9-26(36-31(20)40(29)14-19-5-6-19)24-3-2-4-27-25(24)13-35-37-27/h2-4,7-11,13,15,19,22-23H,5-6,12,14,16-17,34H2,1H3,(H,35,37)/t22-,23-/m1/s1.
What are the key properties of US12473304, Example 322?
US12473304, Example 322 has a molecular weight of 562.60 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for US12473304, Example 322 is sourced from PubChem (CID 156829809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).