trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine

C22H19ClF3N7 — CID 155318707

IUPACtrans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESFc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@@H]4CCC[C@@H](Nc5ccnc(Cl)n5)C4)n3)c2c1
InChIInChI=1S/C22H19ClF3N7/c23-22-27-5-4-18(32-22)30-12-2-1-3-13(8-12)31-21-17(26)10-29-20(33-21)15-9-28-19-14(15)6-11(24)7-16(19)25/h4-7,9-10,12-13,28H,1-3,8H2,(H,27,30,32)(H,29,31,33)/t12-,13-/m1/s1
InChIKeyKSBWVPKTPLXAFM-CHWSQXEVSA-N
MW473.89 g/mol
LogP5.32
Rot. Bonds5

About trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine

trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 155318707) has the molecular formula C22H19ClF3N7 and a molecular weight of 473.89 g/mol. Its IUPAC name is trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID155318707
Molecular FormulaC22H19ClF3N7
Molecular Weight473.89 g/mol
Exact Mass473.13
IUPAC Nametrans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESFc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@@H]4CCC[C@@H](Nc5ccnc(Cl)n5)C4)n3)c2c1
InChIInChI=1S/C22H19ClF3N7/c23-22-27-5-4-18(32-22)30-12-2-1-3-13(8-12)31-21-17(26)10-29-20(33-21)15-9-28-19-14(15)6-11(24)7-16(19)25/h4-7,9-10,12-13,28H,1-3,8H2,(H,27,30,32)(H,29,31,33)/t12-,13-/m1/s1
InChIKeyKSBWVPKTPLXAFM-CHWSQXEVSA-N
XLogP5.32
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.89
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine (CID 155318707) is trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine is Fc1cc(F)c2[nH]cc(-c3ncc(F)c(N[C@@H]4CCC[C@@H](Nc5ccnc(Cl)n5)C4)n3)c2c1.
What is the InChIKey of trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is KSBWVPKTPLXAFM-CHWSQXEVSA-N. The full InChI is InChI=1S/C22H19ClF3N7/c23-22-27-5-4-18(32-22)30-12-2-1-3-13(8-12)31-21-17(26)10-29-20(33-21)15-9-28-19-14(15)6-11(24)7-16(19)25/h4-7,9-10,12-13,28H,1-3,8H2,(H,27,30,32)(H,29,31,33)/t12-,13-/m1/s1.
What are the key properties of trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 473.89 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-N-(2-chloropyrimidin-4-yl)-1-N-[2-(5,7-difluoro-1H-indol-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 155318707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).