cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane

C25H32F3N5 — CID 164558015

IUPACcis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane
SMILESC=C(N[C@H]1CCC[C@@H](Nc2cccc3nc(C(F)(F)F)cn23)CC1)c1ccc(C)nc1.CC
InChIInChI=1S/C23H26F3N5.C2H6/c1-15-9-10-17(13-27-15)16(2)28-18-5-3-6-19(12-11-18)29-21-7-4-8-22-30-20(14-31(21)22)23(24,25)26;1-2/h4,7-10,13-14,18-19,28-29H,2-3,5-6,11-12H2,1H3;1-2H3/t18-,19+;/m0./s1
InChIKeyRURFXPKUWXJFSW-GRTNUQQKSA-N
MW459.56 g/mol
LogP6.46
Rot. Bonds5

About cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane

cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane (PubChem CID 164558015) has the molecular formula C25H32F3N5 and a molecular weight of 459.56 g/mol. Its IUPAC name is cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane.

Molecular Properties

Compound Namecis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane
PubChem CID164558015
Molecular FormulaC25H32F3N5
Molecular Weight459.56 g/mol
Exact Mass459.26
IUPAC Namecis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane
SMILESC=C(N[C@H]1CCC[C@@H](Nc2cccc3nc(C(F)(F)F)cn23)CC1)c1ccc(C)nc1.CC
InChIInChI=1S/C23H26F3N5.C2H6/c1-15-9-10-17(13-27-15)16(2)28-18-5-3-6-19(12-11-18)29-21-7-4-8-22-30-20(14-31(21)22)23(24,25)26;1-2/h4,7-10,13-14,18-19,28-29H,2-3,5-6,11-12H2,1H3;1-2H3/t18-,19+;/m0./s1
InChIKeyRURFXPKUWXJFSW-GRTNUQQKSA-N
XLogP6.46
TPSA54.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane?
The IUPAC name of cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane (CID 164558015) is cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane.
What is the SMILES notation for cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane?
The canonical SMILES for cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane is C=C(N[C@H]1CCC[C@@H](Nc2cccc3nc(C(F)(F)F)cn23)CC1)c1ccc(C)nc1.CC.
What is the InChIKey of cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane?
The InChIKey is RURFXPKUWXJFSW-GRTNUQQKSA-N. The full InChI is InChI=1S/C23H26F3N5.C2H6/c1-15-9-10-17(13-27-15)16(2)28-18-5-3-6-19(12-11-18)29-21-7-4-8-22-30-20(14-31(21)22)23(24,25)26;1-2/h4,7-10,13-14,18-19,28-29H,2-3,5-6,11-12H2,1H3;1-2H3/t18-,19+;/m0./s1.
What are the key properties of cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane?
cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane has a molecular weight of 459.56 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-1-N-[1-(6-methyl-3-pyridinyl)ethenyl]-4-N-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-5-yl]cycloheptane-1,4-diamine;ethane is sourced from PubChem (CID 164558015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).