cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine

C26H25ClF2N6O — CID 118882940

IUPACcis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine
SMILESC=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1)c1cccc(OC)n1
InChIInChI=1S/C26H25ClF2N6O/c1-14(22-7-4-8-23(34-22)36-2)32-16-5-3-6-17(11-16)33-26-21(29)13-31-25(35-26)19-12-30-24-18(19)9-15(27)10-20(24)28/h4,7-10,12-13,16-17,30,32H,1,3,5-6,11H2,2H3,(H,31,33,35)/t16-,17+/m1/s1
InChIKeyFACRTEQRIPOPMH-SJORKVTESA-N
MW510.98 g/mol
LogP5.94
Rot. Bonds7

About cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine

cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine (PubChem CID 118882940) has the molecular formula C26H25ClF2N6O and a molecular weight of 510.98 g/mol. Its IUPAC name is cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine
PubChem CID118882940
Molecular FormulaC26H25ClF2N6O
Molecular Weight510.98 g/mol
Exact Mass510.17
IUPAC Namecis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine
SMILESC=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1)c1cccc(OC)n1
InChIInChI=1S/C26H25ClF2N6O/c1-14(22-7-4-8-23(34-22)36-2)32-16-5-3-6-17(11-16)33-26-21(29)13-31-25(35-26)19-12-30-24-18(19)9-15(27)10-20(24)28/h4,7-10,12-13,16-17,30,32H,1,3,5-6,11H2,2H3,(H,31,33,35)/t16-,17+/m1/s1
InChIKeyFACRTEQRIPOPMH-SJORKVTESA-N
XLogP5.94
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.98
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-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-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine (CID 118882940) is cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine is C=C(N[C@@H]1CCC[C@H](Nc2nc(-c3c[nH]c4c(F)cc(Cl)cc34)ncc2F)C1)c1cccc(OC)n1.
What is the InChIKey of cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine?
The InChIKey is FACRTEQRIPOPMH-SJORKVTESA-N. The full InChI is InChI=1S/C26H25ClF2N6O/c1-14(22-7-4-8-23(34-22)36-2)32-16-5-3-6-17(11-16)33-26-21(29)13-31-25(35-26)19-12-30-24-18(19)9-15(27)10-20(24)28/h4,7-10,12-13,16-17,30,32H,1,3,5-6,11H2,2H3,(H,31,33,35)/t16-,17+/m1/s1.
What are the key properties of cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine?
cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine has a molecular weight of 510.98 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-N-[2-(5-chloro-7-fluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]-1-N-[1-(6-methoxy-2-pyridinyl)ethenyl]cyclohexane-1,3-diamine is sourced from PubChem (CID 118882940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).