8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C23H30F2N4O3 — CID 90295212

IUPAC8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CC1C(F)F
InChIInChI=1S/C23H30F2N4O3/c1-23(2)10-15-16(11-26)22(27-20(14-4-5-14)17(15)13-32-23)28-7-8-29(18(12-28)21(24)25)19(30)6-9-31-3/h14,18,21H,4-10,12-13H2,1-3H3
InChIKeyUBHAPBKUASWVCJ-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.00
Rot. Bonds6

About 8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 90295212) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is 8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID90295212
Molecular FormulaC23H30F2N4O3
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCOCCC(=O)N1CCN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CC1C(F)F
InChIInChI=1S/C23H30F2N4O3/c1-23(2)10-15-16(11-26)22(27-20(14-4-5-14)17(15)13-32-23)28-7-8-29(18(12-28)21(24)25)19(30)6-9-31-3/h14,18,21H,4-10,12-13H2,1-3H3
InChIKeyUBHAPBKUASWVCJ-UHFFFAOYSA-N
XLogP3.00
TPSA78.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 90295212) is 8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is COCCC(=O)N1CCN(c2nc(C3CC3)c3c(c2C#N)CC(C)(C)OC3)CC1C(F)F.
What is the InChIKey of 8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is UBHAPBKUASWVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-23(2)10-15-16(11-26)22(27-20(14-4-5-14)17(15)13-32-23)28-7-8-29(18(12-28)21(24)25)19(30)6-9-31-3/h14,18,21H,4-10,12-13H2,1-3H3.
What are the key properties of 8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 448.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-6-[3-(difluoromethyl)-4-(3-methoxypropanoyl)piperazin-1-yl]-3,3-dimethyl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 90295212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).