N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide

C25H22ClF2N5O3S — CID 176708472

IUPACN-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCOCc1cnc(-n2cc(C(=O)Nc3cc(Cl)cc(NSC)c3)cn2)c(OCc2cc(F)cc(F)c2)c1
InChIInChI=1S/C25H22ClF2N5O3S/c1-35-13-16-5-23(36-14-15-3-19(27)8-20(28)4-15)24(29-10-16)33-12-17(11-30-33)25(34)31-21-6-18(26)7-22(9-21)32-37-2/h3-12,32H,13-14H2,1-2H3,(H,31,34)
InChIKeyPQAYHQBPYNVUSU-UHFFFAOYSA-N
MW546.00 g/mol
LogP5.87
Rot. Bonds10

About N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide

N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 176708472) has the molecular formula C25H22ClF2N5O3S and a molecular weight of 546.00 g/mol. Its IUPAC name is N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID176708472
Molecular FormulaC25H22ClF2N5O3S
Molecular Weight546.00 g/mol
Exact Mass545.11
IUPAC NameN-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCOCc1cnc(-n2cc(C(=O)Nc3cc(Cl)cc(NSC)c3)cn2)c(OCc2cc(F)cc(F)c2)c1
InChIInChI=1S/C25H22ClF2N5O3S/c1-35-13-16-5-23(36-14-15-3-19(27)8-20(28)4-15)24(29-10-16)33-12-17(11-30-33)25(34)31-21-6-18(26)7-22(9-21)32-37-2/h3-12,32H,13-14H2,1-2H3,(H,31,34)
InChIKeyPQAYHQBPYNVUSU-UHFFFAOYSA-N
XLogP5.87
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.00
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-fluoro-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 176708553
N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-[3-[(3,5-difluorophenyl)methoxy]-5-(trifluoromethyl)-2-pyridinyl]-1-methylpyrrole-3-carboxamide
CID 176708484
N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-[5-(3,3-difluoroazetidin-1-yl)-3-[(3,5-difluorophenyl)methoxy]-2-pyridinyl]-5-methylthiophene-2-carboxamide
CID 176708517
5-chloro-4-[3-[(2E)-7-[6-[2-chloro-5-[[3-chloro-5-(methylsulfanylamino)phenyl]carbamoyl]thiophen-3-yl]-5-[(5-fluoro-3-pyridinyl)methoxy]-3-pyridinyl]-4-fluoro-2-methanimidoylhepta-2,4-dienoxy]-5-fluoro-2-pyridinyl]thiophene-2-carboxylic acid
CID 176708563
N-(3,5-difluorophenyl)-1-(2-fluorophenyl)pyrazole-4-carboxamide
CID 94828526
N-[3-chloro-5-(methanesulfonamido)phenyl]-5-[5-fluoro-3-(pyrimidin-5-ylmethoxy)-2-pyridinyl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
CID 170116997
N-[3-chloro-5-(methylsulfanylamino)phenyl]-4-(2-phenylmethoxyphenyl)thiophene-2-carboxamide
CID 169144935
N-[3-bromo-5-(methylsulfanylamino)phenyl]-1-(5-cyano-2-methylphenyl)pyrazole-4-carboxamide
CID 169144863
2-[4-[(3,5-dichlorophenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500464
N-[3-chloro-5-(methylsulfanylamino)phenyl]-5-phenyl-1H-imidazole-2-carboxamide
CID 169144936
N-(3,5-dichlorophenyl)-3,5-dimethoxy-4-methylbenzamide
CID 4830381
3-amino-N-(3-chloro-5-fluorophenyl)-4-methoxybenzamide
CID 107363446

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide (CID 176708472) is N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide is COCc1cnc(-n2cc(C(=O)Nc3cc(Cl)cc(NSC)c3)cn2)c(OCc2cc(F)cc(F)c2)c1.
What is the InChIKey of N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is PQAYHQBPYNVUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5O3S/c1-35-13-16-5-23(36-14-15-3-19(27)8-20(28)4-15)24(29-10-16)33-12-17(11-30-33)25(34)31-21-6-18(26)7-22(9-21)32-37-2/h3-12,32H,13-14H2,1-2H3,(H,31,34).
What are the key properties of N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide?
N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 546.00 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(methylsulfanylamino)phenyl]-1-[3-[(3,5-difluorophenyl)methoxy]-5-(methoxymethyl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 176708472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).