1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile

C30H35ClF3N5O3S — CID 91222930

IUPAC1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile
SMILESCCN1CCN(c2ccc(S(=O)(=O)C3CC(C(=O)CCCC4(C#N)CC4)N(c4ncccc4C(F)(F)F)C3)c(Cl)c2)CC1
InChIInChI=1S/C30H35ClF3N5O3S/c1-2-37-13-15-38(16-14-37)21-7-8-27(24(31)17-21)43(41,42)22-18-25(26(40)6-3-9-29(20-35)10-11-29)39(19-22)28-23(30(32,33)34)5-4-12-36-28/h4-5,7-8,12,17,22,25H,2-3,6,9-11,13-16,18-19H2,1H3
InChIKeyBYGKWYDCHISMSX-UHFFFAOYSA-N
MW638.16 g/mol
LogP5.36
Rot. Bonds10

About 1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile

1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile (PubChem CID 91222930) has the molecular formula C30H35ClF3N5O3S and a molecular weight of 638.16 g/mol. Its IUPAC name is 1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile
PubChem CID91222930
Molecular FormulaC30H35ClF3N5O3S
Molecular Weight638.16 g/mol
Exact Mass637.21
IUPAC Name1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile
SMILESCCN1CCN(c2ccc(S(=O)(=O)C3CC(C(=O)CCCC4(C#N)CC4)N(c4ncccc4C(F)(F)F)C3)c(Cl)c2)CC1
InChIInChI=1S/C30H35ClF3N5O3S/c1-2-37-13-15-38(16-14-37)21-7-8-27(24(31)17-21)43(41,42)22-18-25(26(40)6-3-9-29(20-35)10-11-29)39(19-22)28-23(30(32,33)34)5-4-12-36-28/h4-5,7-8,12,17,22,25H,2-3,6,9-11,13-16,18-19H2,1H3
InChIKeyBYGKWYDCHISMSX-UHFFFAOYSA-N
XLogP5.36
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.16
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile (CID 91222930) is 1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile is CCN1CCN(c2ccc(S(=O)(=O)C3CC(C(=O)CCCC4(C#N)CC4)N(c4ncccc4C(F)(F)F)C3)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile?
The InChIKey is BYGKWYDCHISMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N5O3S/c1-2-37-13-15-38(16-14-37)21-7-8-27(24(31)17-21)43(41,42)22-18-25(26(40)6-3-9-29(20-35)10-11-29)39(19-22)28-23(30(32,33)34)5-4-12-36-28/h4-5,7-8,12,17,22,25H,2-3,6,9-11,13-16,18-19H2,1H3.
What are the key properties of 1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile?
1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile has a molecular weight of 638.16 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-chloro-4-(4-ethylpiperazin-1-yl)phenyl]sulfonyl-1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]-4-oxobutyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 91222930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).