1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

C36H44F2N6O3 — CID 156828898

About 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one

1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one (PubChem CID 156828898) has the molecular formula C36H44F2N6O3 and a molecular weight of 646.78 g/mol. Its IUPAC name is 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• PubChem CID: 156828898
• Molecular Formula: C36H44F2N6O3
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.34
• IUPAC Name: 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
• SMILES: COC(C)(C)C(=O)N1CCC(c2cc(F)cc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c23)CC1
• InChI: InChI=1S/C36H44F2N6O3/c1-21-30-8-7-24(34(45)42-19-27(38)15-28(39)20-42)18-44(30)40-32(21)31-14-25-13-26(37)16-29(33(25)43(31)17-22-5-6-22)23-9-11-41(12-10-23)35(46)36(2,3)47-4/h7-8,13-14,16,18,22-23,27-28H,5-6,9-12,15,17,19-20,39H2,1-4H3/t27-,28-/m1/s1
• InChIKey: LVKRFCGQXGOGIO-VSGBNLITSA-N
• XLogP: 5.46
• TPSA: 98.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?

The IUPAC name of 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one (CID 156828898) is 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one.

What is the SMILES notation for 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?

The canonical SMILES for 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one is COC(C)(C)C(=O)N1CCC(c2cc(F)cc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c23)CC1.

What is the InChIKey of 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?

The InChIKey is LVKRFCGQXGOGIO-VSGBNLITSA-N. The full InChI is InChI=1S/C36H44F2N6O3/c1-21-30-8-7-24(34(45)42-19-27(38)15-28(39)20-42)18-44(30)40-32(21)31-14-25-13-26(37)16-29(33(25)43(31)17-22-5-6-22)23-9-11-41(12-10-23)35(46)36(2,3)47-4/h7-8,13-14,16,18,22-23,27-28H,5-6,9-12,15,17,19-20,39H2,1-4H3/t27-,28-/m1/s1.

What are the key properties of 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one?

1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one has a molecular weight of 646.78 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one is sourced from PubChem (CID 156828898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).