1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

C28H25FN4O2 — CID 142581208

IUPAC1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccc(F)cc34)cc2)CC1
InChIInChI=1S/C28H25FN4O2/c29-21-7-8-24-22(15-21)25(18-3-5-20(6-4-18)28(17-30)9-10-28)23(16-31-24)27(35)33-13-11-32(12-14-33)26(34)19-1-2-19/h3-8,15-16,19H,1-2,9-14H2
InChIKeyIHPVPRLAGOWASK-UHFFFAOYSA-N
MW468.53 g/mol
LogP4.29
Rot. Bonds4

About 1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile

1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 142581208) has the molecular formula C28H25FN4O2 and a molecular weight of 468.53 g/mol. Its IUPAC name is 1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID142581208
Molecular FormulaC28H25FN4O2
Molecular Weight468.53 g/mol
Exact Mass468.20
IUPAC Name1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccc(F)cc34)cc2)CC1
InChIInChI=1S/C28H25FN4O2/c29-21-7-8-24-22(15-21)25(18-3-5-20(6-4-18)28(17-30)9-10-28)23(16-31-24)27(35)33-13-11-32(12-14-33)26(34)19-1-2-19/h3-8,15-16,19H,1-2,9-14H2
InChIKeyIHPVPRLAGOWASK-UHFFFAOYSA-N
XLogP4.29
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile (CID 142581208) is 1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(-c3c(C(=O)N4CCN(C(=O)C5CC5)CC4)cnc4ccc(F)cc34)cc2)CC1.
What is the InChIKey of 1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is IHPVPRLAGOWASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O2/c29-21-7-8-24-22(15-21)25(18-3-5-20(6-4-18)28(17-30)9-10-28)23(16-31-24)27(35)33-13-11-32(12-14-33)26(34)19-1-2-19/h3-8,15-16,19H,1-2,9-14H2.
What are the key properties of 1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 468.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-6-fluoroquinolin-4-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 142581208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).