2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C32H30ClF3N6O4S — CID 24959994

IUPAC2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H30ClF3N6O4S/c33-28-12-9-24(39-29(43)21-5-3-6-22(17-21)32(34,35)36)18-27(28)30(44)40-25-19-37-31(38-20-25)41-23-7-10-26(11-8-23)47(45,46)16-4-15-42-13-1-2-14-42/h3,5-12,17-20H,1-2,4,13-16H2,(H,39,43)(H,40,44)(H,37,38,41)
InChIKeyCVLQOZNVZGQKQI-UHFFFAOYSA-N
MW687.14 g/mol
LogP6.66
Rot. Bonds11

About 2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 24959994) has the molecular formula C32H30ClF3N6O4S and a molecular weight of 687.14 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID24959994
Molecular FormulaC32H30ClF3N6O4S
Molecular Weight687.14 g/mol
Exact Mass686.17
IUPAC Name2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESO=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H30ClF3N6O4S/c33-28-12-9-24(39-29(43)21-5-3-6-22(17-21)32(34,35)36)18-27(28)30(44)40-25-19-37-31(38-20-25)41-23-7-10-26(11-8-23)47(45,46)16-4-15-42-13-1-2-14-42/h3,5-12,17-20H,1-2,4,13-16H2,(H,39,43)(H,40,44)(H,37,38,41)
InChIKeyCVLQOZNVZGQKQI-UHFFFAOYSA-N
XLogP6.66
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.14
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 24959994) is 2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is O=C(Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is CVLQOZNVZGQKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N6O4S/c33-28-12-9-24(39-29(43)21-5-3-6-22(17-21)32(34,35)36)18-27(28)30(44)40-25-19-37-31(38-20-25)41-23-7-10-26(11-8-23)47(45,46)16-4-15-42-13-1-2-14-42/h3,5-12,17-20H,1-2,4,13-16H2,(H,39,43)(H,40,44)(H,37,38,41).
What are the key properties of 2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 687.14 g/mol, XLogP of 6.66, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 24959994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).