N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine

C20H24ClF3N4S — CID 177005713

IUPACN-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESCN(C)CCCC1CCN(c2cc(F)c(SNc3cccc(F)n3)c(F)c2Cl)C1
InChIInChI=1S/C20H24ClF3N4S/c1-27(2)9-4-5-13-8-10-28(12-13)15-11-14(22)20(19(24)18(15)21)29-26-17-7-3-6-16(23)25-17/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3,(H,25,26)
InChIKeyWKVBIUOUNADTAH-UHFFFAOYSA-N
MW444.95 g/mol
LogP5.44
Rot. Bonds8

About N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine

N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine (PubChem CID 177005713) has the molecular formula C20H24ClF3N4S and a molecular weight of 444.95 g/mol. Its IUPAC name is N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
PubChem CID177005713
Molecular FormulaC20H24ClF3N4S
Molecular Weight444.95 g/mol
Exact Mass444.14
IUPAC NameN-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESCN(C)CCCC1CCN(c2cc(F)c(SNc3cccc(F)n3)c(F)c2Cl)C1
InChIInChI=1S/C20H24ClF3N4S/c1-27(2)9-4-5-13-8-10-28(12-13)15-11-14(22)20(19(24)18(15)21)29-26-17-7-3-6-16(23)25-17/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3,(H,25,26)
InChIKeyWKVBIUOUNADTAH-UHFFFAOYSA-N
XLogP5.44
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.95
LogP ≤ 55.44
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-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The IUPAC name of N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine (CID 177005713) is N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine.
What is the SMILES notation for N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The canonical SMILES for N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine is CN(C)CCCC1CCN(c2cc(F)c(SNc3cccc(F)n3)c(F)c2Cl)C1.
What is the InChIKey of N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
The InChIKey is WKVBIUOUNADTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N4S/c1-27(2)9-4-5-13-8-10-28(12-13)15-11-14(22)20(19(24)18(15)21)29-26-17-7-3-6-16(23)25-17/h3,6-7,11,13H,4-5,8-10,12H2,1-2H3,(H,25,26).
What are the key properties of N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine?
N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine has a molecular weight of 444.95 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[3-[3-(dimethylamino)propyl]pyrrolidin-1-yl]-2,6-difluorophenyl]sulfanyl-6-fluoropyridin-2-amine is sourced from PubChem (CID 177005713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).