4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile

C34H34ClN7OS — CID 23437924

IUPAC4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCC(N6CCCC6)CC5)o4)ccc23)cc1Cl
InChIInChI=1S/C34H34ClN7OS/c1-40-17-12-37-34(40)44-32-9-5-25(19-29(32)35)39-33-24(20-36)21-38-30-18-23(4-7-28(30)33)31-8-6-27(43-31)22-41-15-10-26(11-16-41)42-13-2-3-14-42/h4-9,12,17-19,21,26H,2-3,10-11,13-16,22H2,1H3,(H,38,39)
InChIKeyFUKWOYPAGTXNCL-UHFFFAOYSA-N
MW624.21 g/mol
LogP7.71
Rot. Bonds8

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile (PubChem CID 23437924) has the molecular formula C34H34ClN7OS and a molecular weight of 624.21 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
PubChem CID23437924
Molecular FormulaC34H34ClN7OS
Molecular Weight624.21 g/mol
Exact Mass623.22
IUPAC Name4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile
SMILESCn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCC(N6CCCC6)CC5)o4)ccc23)cc1Cl
InChIInChI=1S/C34H34ClN7OS/c1-40-17-12-37-34(40)44-32-9-5-25(19-29(32)35)39-33-24(20-36)21-38-30-18-23(4-7-28(30)33)31-8-6-27(43-31)22-41-15-10-26(11-16-41)42-13-2-3-14-42/h4-9,12,17-19,21,26H,2-3,10-11,13-16,22H2,1H3,(H,38,39)
InChIKeyFUKWOYPAGTXNCL-UHFFFAOYSA-N
XLogP7.71
TPSA86.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.21
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile (CID 23437924) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCC(N6CCCC6)CC5)o4)ccc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile?
The InChIKey is FUKWOYPAGTXNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN7OS/c1-40-17-12-37-34(40)44-32-9-5-25(19-29(32)35)39-33-24(20-36)21-38-30-18-23(4-7-28(30)33)31-8-6-27(43-31)22-41-15-10-26(11-16-41)42-13-2-3-14-42/h4-9,12,17-19,21,26H,2-3,10-11,13-16,22H2,1H3,(H,38,39).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile has a molecular weight of 624.21 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]furan-2-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23437924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).