cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine

C19H20F3N5 — CID 145012696

IUPACcis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
SMILESCN[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1
InChIInChI=1S/C19H20F3N5/c1-23-11-3-2-4-12(7-11)26-19-16(22)9-25-18(27-19)14-8-24-17-13(14)5-10(20)6-15(17)21/h5-6,8-9,11-12,23-24H,2-4,7H2,1H3,(H,25,26,27)/t11-,12+/m1/s1
InChIKeyHCTDYJBNEZXWGI-NEPJUHHUSA-N
MW375.40 g/mol
LogP3.98
Rot. Bonds4

About cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine

cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine (PubChem CID 145012696) has the molecular formula C19H20F3N5 and a molecular weight of 375.40 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
PubChem CID145012696
Molecular FormulaC19H20F3N5
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Namecis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine
SMILESCN[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1
InChIInChI=1S/C19H20F3N5/c1-23-11-3-2-4-12(7-11)26-19-16(22)9-25-18(27-19)14-8-24-17-13(14)5-10(20)6-15(17)21/h5-6,8-9,11-12,23-24H,2-4,7H2,1H3,(H,25,26,27)/t11-,12+/m1/s1
InChIKeyHCTDYJBNEZXWGI-NEPJUHHUSA-N
XLogP3.98
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine (CID 145012696) is cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine is CN[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(F)cc34)ncc2F)C1.
What is the InChIKey of cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine?
The InChIKey is HCTDYJBNEZXWGI-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H20F3N5/c1-23-11-3-2-4-12(7-11)26-19-16(22)9-25-18(27-19)14-8-24-17-13(14)5-10(20)6-15(17)21/h5-6,8-9,11-12,23-24H,2-4,7H2,1H3,(H,25,26,27)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine?
cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine has a molecular weight of 375.40 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-3-N-methylcyclohexane-1,3-diamine is sourced from PubChem (CID 145012696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).