N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol

C19H19ClF4N4S — CID 177133944

IUPACN-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol
SMILESCS.Cc1cnc([C@H](Nc2ccc(F)c(C(C)(F)F)n2)c2ccc(F)c(Cl)c2)[nH]1
InChIInChI=1S/C18H15ClF4N4.CH4S/c1-9-8-24-17(25-9)15(10-3-4-12(20)11(19)7-10)26-14-6-5-13(21)16(27-14)18(2,22)23;1-2/h3-8,15H,1-2H3,(H,24,25)(H,26,27);2H,1H3/t15-;/m1./s1
InChIKeyDUVAMAYGPSLGIU-XFULWGLBSA-N
MW446.90 g/mol
LogP5.90
Rot. Bonds5

About N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol

N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol (PubChem CID 177133944) has the molecular formula C19H19ClF4N4S and a molecular weight of 446.90 g/mol. Its IUPAC name is N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol.

Molecular Properties

Compound NameN-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol
PubChem CID177133944
Molecular FormulaC19H19ClF4N4S
Molecular Weight446.90 g/mol
Exact Mass446.10
IUPAC NameN-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol
SMILESCS.Cc1cnc([C@H](Nc2ccc(F)c(C(C)(F)F)n2)c2ccc(F)c(Cl)c2)[nH]1
InChIInChI=1S/C18H15ClF4N4.CH4S/c1-9-8-24-17(25-9)15(10-3-4-12(20)11(19)7-10)26-14-6-5-13(21)16(27-14)18(2,22)23;1-2/h3-8,15H,1-2H3,(H,24,25)(H,26,27);2H,1H3/t15-;/m1./s1
InChIKeyDUVAMAYGPSLGIU-XFULWGLBSA-N
XLogP5.90
TPSA53.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.90
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol?
The IUPAC name of N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol (CID 177133944) is N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol.
What is the SMILES notation for N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol?
The canonical SMILES for N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol is CS.Cc1cnc([C@H](Nc2ccc(F)c(C(C)(F)F)n2)c2ccc(F)c(Cl)c2)[nH]1.
What is the InChIKey of N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol?
The InChIKey is DUVAMAYGPSLGIU-XFULWGLBSA-N. The full InChI is InChI=1S/C18H15ClF4N4.CH4S/c1-9-8-24-17(25-9)15(10-3-4-12(20)11(19)7-10)26-14-6-5-13(21)16(27-14)18(2,22)23;1-2/h3-8,15H,1-2H3,(H,24,25)(H,26,27);2H,1H3/t15-;/m1./s1.
What are the key properties of N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol?
N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol has a molecular weight of 446.90 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(3-chloro-4-fluorophenyl)-(5-methyl-1H-imidazol-2-yl)methyl]-6-(1,1-difluoroethyl)-5-fluoropyridin-2-amine;methanethiol is sourced from PubChem (CID 177133944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).