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

C28H30F2N4O4 — CID 167657483

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

3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidin-1-yl]propanenitrile (PubChem CID 167657483) has the molecular formula C28H30F2N4O4 and a molecular weight of 524.57 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]pyrrolidin-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]pyrrolidin-1-yl]propanenitrile
• PubChem CID: 167657483
• Molecular Formula: C28H30F2N4O4
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidin-1-yl]propanenitrile
• SMILES: COc1cc(-c2cnc3cc(OC[C@H]4CCN(CCC#N)C4)ccn23)cc(OC(F)F)c1C(=O)CC1CC1
• InChI: InChI=1S/C28H30F2N4O4/c1-36-24-12-20(13-25(38-28(29)30)27(24)23(35)11-18-3-4-18)22-15-32-26-14-21(6-10-34(22)26)37-17-19-5-9-33(16-19)8-2-7-31/h6,10,12-15,18-19,28H,2-5,8-9,11,16-17H2,1H3/t19-/m0/s1
• InChIKey: RLXKDCNIRUJUSI-IBGZPJMESA-N
• XLogP: 5.21
• TPSA: 89.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	5.21
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]pyrrolidin-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]pyrrolidin-1-yl]propanenitrile (CID 167657483) is 3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-1-yl]propanenitrile is COc1cc(-c2cnc3cc(OC[C@H]4CCN(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]pyrrolidin-1-yl]propanenitrile?

The InChIKey is RLXKDCNIRUJUSI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30F2N4O4/c1-36-24-12-20(13-25(38-28(29)30)27(24)23(35)11-18-3-4-18)22-15-32-26-14-21(6-10-34(22)26)37-17-19-5-9-33(16-19)8-2-7-31/h6,10,12-15,18-19,28H,2-5,8-9,11,16-17H2,1H3/t19-/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]pyrrolidin-1-yl]propanenitrile?

3-[(3S)-3-[[3-[4-(2-cyclopropylacetyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxymethyl]pyrrolidin-1-yl]propanenitrile has a molecular weight of 524.57 g/mol, XLogP of 5.21, 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]pyrrolidin-1-yl]propanenitrile is sourced from PubChem (CID 167657483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).