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

C32H30ClF3N6O4S — CID 87396640

IUPACN-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(C(=O)N(Cl)c2cnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H30ClF3N6O4S/c33-42(30(44)23-7-4-9-26(19-23)39-29(43)22-6-3-8-24(18-22)32(34,35)36)27-20-37-31(38-21-27)40-25-10-12-28(13-11-25)47(45,46)17-5-16-41-14-1-2-15-41/h3-4,6-13,18-21H,1-2,5,14-17H2,(H,39,43)(H,37,38,40)
InChIKeyHEAHBKSWBMGNNN-UHFFFAOYSA-N
MW687.14 g/mol
LogP6.55
Rot. Bonds11

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

N-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 87396640) has the molecular formula C32H30ClF3N6O4S and a molecular weight of 687.14 g/mol. Its IUPAC name is N-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID87396640
Molecular FormulaC32H30ClF3N6O4S
Molecular Weight687.14 g/mol
Exact Mass686.17
IUPAC NameN-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1cccc(C(=O)N(Cl)c2cnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C32H30ClF3N6O4S/c33-42(30(44)23-7-4-9-26(19-23)39-29(43)22-6-3-8-24(18-22)32(34,35)36)27-20-37-31(38-21-27)40-25-10-12-28(13-11-25)47(45,46)17-5-16-41-14-1-2-15-41/h3-4,6-13,18-21H,1-2,5,14-17H2,(H,39,43)(H,37,38,40)
InChIKeyHEAHBKSWBMGNNN-UHFFFAOYSA-N
XLogP6.55
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.14
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 50826704
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891
N-[3-(diethylcarbamoyl)phenyl]-3-(trifluoromethyl)benzamide
CID 17435315
N-[2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-[[3-(2-pyrrolidin-1-ylethoxy)cyclohexa-1,3-dien-1-yl]amino]pyrimidine-5-carboxamide
CID 143609660
N-[4-chloro-3-[2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 69442575
N-(3-fluorophenyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109270045
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 24961098
N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
CID 123289085
N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 11563019
N-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)benzamide
CID 4505979
N-[3-[(E)-2-[2-[4-[4-(ethylamino)butan-2-ylsulfonyl]anilino]pyrimidin-5-yl]ethenyl]phenyl]-3-(trifluoromethyl)benzamide
CID 162604894
N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644807

Frequently Asked Questions

What is the IUPAC name of N-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (CID 87396640) is N-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is O=C(Nc1cccc(C(=O)N(Cl)c2cnc(Nc3ccc(S(=O)(=O)CCCN4CCCC4)cc3)nc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HEAHBKSWBMGNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N6O4S/c33-42(30(44)23-7-4-9-26(19-23)39-29(43)22-6-3-8-24(18-22)32(34,35)36)27-20-37-31(38-21-27)40-25-10-12-28(13-11-25)47(45,46)17-5-16-41-14-1-2-15-41/h3-4,6-13,18-21H,1-2,5,14-17H2,(H,39,43)(H,37,38,40).
What are the key properties of N-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 687.14 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[chloro-[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-5-yl]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87396640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).