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

C31H30ClF3N4O4 — CID 122573812

IUPAC1-[5-(4-chloro-3-fluorophenyl)-2-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile
SMILESCC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C5(C#N)CC(F)(F)C5)c4o3)C(C)(C)C2)C1
InChIInChI=1S/C31H30ClF3N4O4/c1-28(2)16-38(26(40)18-11-29(3,42)12-18)6-7-39(28)27(41)24-10-23-25(43-24)19(30(15-36)13-31(34,35)14-30)9-22(37-23)17-4-5-20(32)21(33)8-17/h4-5,8-10,18,42H,6-7,11-14,16H2,1-3H3
InChIKeyBWYRMPXIUSGRDD-UHFFFAOYSA-N
MW615.05 g/mol
LogP5.70
Rot. Bonds4

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

1-[5-(4-chloro-3-fluorophenyl)-2-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile (PubChem CID 122573812) has the molecular formula C31H30ClF3N4O4 and a molecular weight of 615.05 g/mol. Its IUPAC name is 1-[5-(4-chloro-3-fluorophenyl)-2-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-(4-chloro-3-fluorophenyl)-2-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile
PubChem CID122573812
Molecular FormulaC31H30ClF3N4O4
Molecular Weight615.05 g/mol
Exact Mass614.19
IUPAC Name1-[5-(4-chloro-3-fluorophenyl)-2-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile
SMILESCC1(O)CC(C(=O)N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C5(C#N)CC(F)(F)C5)c4o3)C(C)(C)C2)C1
InChIInChI=1S/C31H30ClF3N4O4/c1-28(2)16-38(26(40)18-11-29(3,42)12-18)6-7-39(28)27(41)24-10-23-25(43-24)19(30(15-36)13-31(34,35)14-30)9-22(37-23)17-4-5-20(32)21(33)8-17/h4-5,8-10,18,42H,6-7,11-14,16H2,1-3H3
InChIKeyBWYRMPXIUSGRDD-UHFFFAOYSA-N
XLogP5.70
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.05
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-(4-chloro-3-fluorophenyl)-2-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-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-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile?
The IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-2-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile (CID 122573812) is 1-[5-(4-chloro-3-fluorophenyl)-2-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-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-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile?
The canonical SMILES for 1-[5-(4-chloro-3-fluorophenyl)-2-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile is CC1(O)CC(C(=O)N2CCN(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-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile?
The InChIKey is BWYRMPXIUSGRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N4O4/c1-28(2)16-38(26(40)18-11-29(3,42)12-18)6-7-39(28)27(41)24-10-23-25(43-24)19(30(15-36)13-31(34,35)14-30)9-22(37-23)17-4-5-20(32)21(33)8-17/h4-5,8-10,18,42H,6-7,11-14,16H2,1-3H3.
What are the key properties of 1-[5-(4-chloro-3-fluorophenyl)-2-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile?
1-[5-(4-chloro-3-fluorophenyl)-2-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile has a molecular weight of 615.05 g/mol, XLogP of 5.70, 4 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-[4-(3-hydroxy-3-methylcyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]furo[3,2-b]pyridin-7-yl]-3,3-difluorocyclobutane-1-carbonitrile is sourced from PubChem (CID 122573812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).