N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine

C19H21ClF6N4S — CID 177006374

IUPACN-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine
SMILESCN(C)C.Fc1cccc(NSc2c(F)cc(N3CCC(C(F)(F)F)C3)c(Cl)c2F)n1
InChIInChI=1S/C16H12ClF6N3S.C3H9N/c17-13-10(26-5-4-8(7-26)16(21,22)23)6-9(18)15(14(13)20)27-25-12-3-1-2-11(19)24-12;1-4(2)3/h1-3,6,8H,4-5,7H2,(H,24,25);1-3H3
InChIKeyFFVDMRKYBBHBLI-UHFFFAOYSA-N
MW486.91 g/mol
LogP5.84
Rot. Bonds4

About N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine

N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine (PubChem CID 177006374) has the molecular formula C19H21ClF6N4S and a molecular weight of 486.91 g/mol. Its IUPAC name is N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine.

Molecular Properties

Compound NameN-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine
PubChem CID177006374
Molecular FormulaC19H21ClF6N4S
Molecular Weight486.91 g/mol
Exact Mass486.11
IUPAC NameN-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine
SMILESCN(C)C.Fc1cccc(NSc2c(F)cc(N3CCC(C(F)(F)F)C3)c(Cl)c2F)n1
InChIInChI=1S/C16H12ClF6N3S.C3H9N/c17-13-10(26-5-4-8(7-26)16(21,22)23)6-9(18)15(14(13)20)27-25-12-3-1-2-11(19)24-12;1-4(2)3/h1-3,6,8H,4-5,7H2,(H,24,25);1-3H3
InChIKeyFFVDMRKYBBHBLI-UHFFFAOYSA-N
XLogP5.84
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.91
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine?
The IUPAC name of N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine (CID 177006374) is N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine.
What is the SMILES notation for N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine?
The canonical SMILES for N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine is CN(C)C.Fc1cccc(NSc2c(F)cc(N3CCC(C(F)(F)F)C3)c(Cl)c2F)n1.
What is the InChIKey of N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine?
The InChIKey is FFVDMRKYBBHBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF6N3S.C3H9N/c17-13-10(26-5-4-8(7-26)16(21,22)23)6-9(18)15(14(13)20)27-25-12-3-1-2-11(19)24-12;1-4(2)3/h1-3,6,8H,4-5,7H2,(H,24,25);1-3H3.
What are the key properties of N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine?
N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine has a molecular weight of 486.91 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2,6-difluoro-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]sulfanyl-6-fluoropyridin-2-amine;N,N-dimethylmethanamine is sourced from PubChem (CID 177006374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).