1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile

C32H31ClF3N3O4 — CID 134296697

IUPAC1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile
SMILESCC1(O)CC(C(=O)N2CCC(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C5(C#N)CC(F)(F)C5)c4o3)C(C)(C)C2)C1
InChIInChI=1S/C32H31ClF3N3O4/c1-29(2)16-39(28(41)18-11-30(3,42)12-18)7-6-19(29)26(40)25-10-24-27(43-25)20(31(15-37)13-32(35,36)14-31)9-23(38-24)17-4-5-21(33)22(34)8-17/h4-5,8-10,18-19,42H,6-7,11-14,16H2,1-3H3
InChIKeyIGBXNPNBFZWVQP-UHFFFAOYSA-N
MW614.06 g/mol
LogP6.70
Rot. Bonds5

About 1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile

1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile (PubChem CID 134296697) has the molecular formula C32H31ClF3N3O4 and a molecular weight of 614.06 g/mol. Its IUPAC name is 1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile
PubChem CID134296697
Molecular FormulaC32H31ClF3N3O4
Molecular Weight614.06 g/mol
Exact Mass613.20
IUPAC Name1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile
SMILESCC1(O)CC(C(=O)N2CCC(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C5(C#N)CC(F)(F)C5)c4o3)C(C)(C)C2)C1
InChIInChI=1S/C32H31ClF3N3O4/c1-29(2)16-39(28(41)18-11-30(3,42)12-18)7-6-19(29)26(40)25-10-24-27(43-25)20(31(15-37)13-32(35,36)14-31)9-23(38-24)17-4-5-21(33)22(34)8-17/h4-5,8-10,18-19,42H,6-7,11-14,16H2,1-3H3
InChIKeyIGBXNPNBFZWVQP-UHFFFAOYSA-N
XLogP6.70
TPSA107.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile?
The IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile (CID 134296697) is 1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile?
The canonical SMILES for 1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile is CC1(O)CC(C(=O)N2CCC(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C5(C#N)CC(F)(F)C5)c4o3)C(C)(C)C2)C1.
What is the InChIKey of 1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile?
The InChIKey is IGBXNPNBFZWVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N3O4/c1-29(2)16-39(28(41)18-11-30(3,42)12-18)7-6-19(29)26(40)25-10-24-27(43-25)20(31(15-37)13-32(35,36)14-31)9-23(38-24)17-4-5-21(33)22(34)8-17/h4-5,8-10,18-19,42H,6-7,11-14,16H2,1-3H3.
What are the key properties of 1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile?
1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile has a molecular weight of 614.06 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-3-fluorophenyl)-2-[1-(3-hydroxy-3-methylcyclobutanecarbonyl)-3,3-dimethylpiperidine-4-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile is sourced from PubChem (CID 134296697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).