3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile

C29H32F2N4O4 — CID 167637820

About 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile

3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile (PubChem CID 167637820) has the molecular formula C29H32F2N4O4 and a molecular weight of 538.60 g/mol. Its IUPAC name is 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile
• PubChem CID: 167637820
• Molecular Formula: C29H32F2N4O4
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.24
• IUPAC Name: 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile
• SMILES: COc1cc(-c2cnc3cc(OC[C@H]4CCCN(CCC#N)C4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1
• InChI: InChI=1S/C29H32F2N4O4/c1-37-25-13-21(14-26(39-29(30)31)28(25)24(36)12-19-5-6-19)23-16-33-27-15-22(7-11-35(23)27)38-18-20-4-2-9-34(17-20)10-3-8-32/h7,11,13-16,19-20,29H,2-6,9-10,12,17-18H2,1H3/t20-/m0/s1
• InChIKey: OSPHHGGUPXBPCL-FQEVSTJZSA-N
• XLogP: 5.60
• TPSA: 89.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile?

The IUPAC name of 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile (CID 167637820) is 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile?

The canonical SMILES for 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile is COc1cc(-c2cnc3cc(OC[C@H]4CCCN(CCC#N)C4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1.

What is the InChIKey of 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile?

The InChIKey is OSPHHGGUPXBPCL-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H32F2N4O4/c1-37-25-13-21(14-26(39-29(30)31)28(25)24(36)12-19-5-6-19)23-16-33-27-15-22(7-11-35(23)27)38-18-20-4-2-9-34(17-20)10-3-8-32/h7,11,13-16,19-20,29H,2-6,9-10,12,17-18H2,1H3/t20-/m0/s1.

What are the key properties of 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile?

3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile has a molecular weight of 538.60 g/mol, XLogP of 5.60, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 167637820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).