1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile

C19H16F3N5S — CID 137396972

IUPAC1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C(F)(F)F)cnc1-c1nc2cc(C3(C#N)CC3)cnc2n1C
InChIInChI=1S/C19H16F3N5S/c1-3-28-14-7-12(19(20,21)22)9-24-15(14)17-26-13-6-11(18(10-23)4-5-18)8-25-16(13)27(17)2/h6-9H,3-5H2,1-2H3
InChIKeyYDTMYKPRSVWKJC-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.72
Rot. Bonds4

About 1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile

1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile (PubChem CID 137396972) has the molecular formula C19H16F3N5S and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile
PubChem CID137396972
Molecular FormulaC19H16F3N5S
Molecular Weight403.43 g/mol
Exact Mass403.11
IUPAC Name1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile
SMILESCCSc1cc(C(F)(F)F)cnc1-c1nc2cc(C3(C#N)CC3)cnc2n1C
InChIInChI=1S/C19H16F3N5S/c1-3-28-14-7-12(19(20,21)22)9-24-15(14)17-26-13-6-11(18(10-23)4-5-18)8-25-16(13)27(17)2/h6-9H,3-5H2,1-2H3
InChIKeyYDTMYKPRSVWKJC-UHFFFAOYSA-N
XLogP4.72
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile (CID 137396972) is 1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile is CCSc1cc(C(F)(F)F)cnc1-c1nc2cc(C3(C#N)CC3)cnc2n1C.
What is the InChIKey of 1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile?
The InChIKey is YDTMYKPRSVWKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5S/c1-3-28-14-7-12(19(20,21)22)9-24-15(14)17-26-13-6-11(18(10-23)4-5-18)8-25-16(13)27(17)2/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile?
1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile has a molecular weight of 403.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 137396972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).