6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

C27H32F2N4O2 — CID 90282707

IUPAC6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)c1nc(N2CCN(C(=O)Cc3cc(F)cc(F)c3)[C@H](C)C2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C27H32F2N4O2/c1-16(2)25-23-15-35-27(4,5)12-21(23)22(13-30)26(31-25)32-6-7-33(17(3)14-32)24(34)10-18-8-19(28)11-20(29)9-18/h8-9,11,16-17H,6-7,10,12,14-15H2,1-5H3/t17-/m1/s1
InChIKeyBWQGTSVPUTWBIU-QGZVFWFLSA-N
MW482.58 g/mol
LogP4.49
Rot. Bonds4

About 6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile

6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 90282707) has the molecular formula C27H32F2N4O2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID90282707
Molecular FormulaC27H32F2N4O2
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile
SMILESCC(C)c1nc(N2CCN(C(=O)Cc3cc(F)cc(F)c3)[C@H](C)C2)c(C#N)c2c1COC(C)(C)C2
InChIInChI=1S/C27H32F2N4O2/c1-16(2)25-23-15-35-27(4,5)12-21(23)22(13-30)26(31-25)32-6-7-33(17(3)14-32)24(34)10-18-8-19(28)11-20(29)9-18/h8-9,11,16-17H,6-7,10,12,14-15H2,1-5H3/t17-/m1/s1
InChIKeyBWQGTSVPUTWBIU-QGZVFWFLSA-N
XLogP4.49
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile (CID 90282707) is 6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is CC(C)c1nc(N2CCN(C(=O)Cc3cc(F)cc(F)c3)[C@H](C)C2)c(C#N)c2c1COC(C)(C)C2.
What is the InChIKey of 6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is BWQGTSVPUTWBIU-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H32F2N4O2/c1-16(2)25-23-15-35-27(4,5)12-21(23)22(13-30)26(31-25)32-6-7-33(17(3)14-32)24(34)10-18-8-19(28)11-20(29)9-18/h8-9,11,16-17H,6-7,10,12,14-15H2,1-5H3/t17-/m1/s1.
What are the key properties of 6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile?
6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 482.58 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-4-[2-(3,5-difluorophenyl)acetyl]-3-methylpiperazin-1-yl]-3,3-dimethyl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 90282707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).