N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine

C23H23ClF2N4S — CID 134601996

IUPACN-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESFc1cccc(NSc2cc(Cl)c(NC(CN3CCCC3)c3ccccc3)cc2F)n1
InChIInChI=1S/C23H23ClF2N4S/c24-17-13-21(31-29-23-10-6-9-22(26)28-23)18(25)14-19(17)27-20(15-30-11-4-5-12-30)16-7-2-1-3-8-16/h1-3,6-10,13-14,20,27H,4-5,11-12,15H2,(H,28,29)
InChIKeySYCRTIDFHJPJOA-UHFFFAOYSA-N
MW460.98 g/mol
LogP6.38
Rot. Bonds8

About N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine

N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine (PubChem CID 134601996) has the molecular formula C23H23ClF2N4S and a molecular weight of 460.98 g/mol. Its IUPAC name is N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine.

Molecular Properties

Compound NameN-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine
PubChem CID134601996
Molecular FormulaC23H23ClF2N4S
Molecular Weight460.98 g/mol
Exact Mass460.13
IUPAC NameN-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine
SMILESFc1cccc(NSc2cc(Cl)c(NC(CN3CCCC3)c3ccccc3)cc2F)n1
InChIInChI=1S/C23H23ClF2N4S/c24-17-13-21(31-29-23-10-6-9-22(26)28-23)18(25)14-19(17)27-20(15-30-11-4-5-12-30)16-7-2-1-3-8-16/h1-3,6-10,13-14,20,27H,4-5,11-12,15H2,(H,28,29)
InChIKeySYCRTIDFHJPJOA-UHFFFAOYSA-N
XLogP6.38
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine?
The IUPAC name of N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine (CID 134601996) is N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine.
What is the SMILES notation for N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine?
The canonical SMILES for N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine is Fc1cccc(NSc2cc(Cl)c(NC(CN3CCCC3)c3ccccc3)cc2F)n1.
What is the InChIKey of N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine?
The InChIKey is SYCRTIDFHJPJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF2N4S/c24-17-13-21(31-29-23-10-6-9-22(26)28-23)18(25)14-19(17)27-20(15-30-11-4-5-12-30)16-7-2-1-3-8-16/h1-3,6-10,13-14,20,27H,4-5,11-12,15H2,(H,28,29).
What are the key properties of N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine?
N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine has a molecular weight of 460.98 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]phenyl]sulfanyl-6-fluoropyridin-2-amine is sourced from PubChem (CID 134601996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).