2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine

C24H22F3N5O2S — CID 167506540

IUPAC2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
SMILESCCn1cc(C(F)(F)F)cc2nc(-c3ncc(-c4ncc(C5CC5)cn4)cc3S(=O)(=O)CC)cc1-2
InChIInChI=1S/C24H22F3N5O2S/c1-3-32-13-17(24(25,26)27)8-18-20(32)9-19(31-18)22-21(35(33,34)4-2)7-15(10-28-22)23-29-11-16(12-30-23)14-5-6-14/h7-14H,3-6H2,1-2H3
InChIKeyWNFGLNBFQFBWCW-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.22
Rot. Bonds6

About 2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine

2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine (PubChem CID 167506540) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
PubChem CID167506540
Molecular FormulaC24H22F3N5O2S
Molecular Weight501.53 g/mol
Exact Mass501.14
IUPAC Name2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
SMILESCCn1cc(C(F)(F)F)cc2nc(-c3ncc(-c4ncc(C5CC5)cn4)cc3S(=O)(=O)CC)cc1-2
InChIInChI=1S/C24H22F3N5O2S/c1-3-32-13-17(24(25,26)27)8-18-20(32)9-19(31-18)22-21(35(33,34)4-2)7-15(10-28-22)23-29-11-16(12-30-23)14-5-6-14/h7-14H,3-6H2,1-2H3
InChIKeyWNFGLNBFQFBWCW-UHFFFAOYSA-N
XLogP5.22
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-3-fluoro-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
CID 168853864
4-(2,2-difluoroethyl)-2-[3-ethylsulfonyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine
CID 167506559
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-ethyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 168853948
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 155660470
5-chloro-2-[5-ethylsulfonyl-6-[4-methyl-5-[4-(trifluoromethyl)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-pyridinyl]pyrimidine
CID 135273642
5-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)pyrrolo[2,3-c]pyridine
CID 155102344
5-cyclopropyl-3-ethylsulfonyl-2-[5-methyl-1-(2,2,3,3,3-pentafluoropropyl)imidazol-4-yl]pyridine
CID 161370943
2-[5-(5-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
CID 168853998
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
CID 167506556
6-cyclopropyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-c]pyridine
CID 118973507
2-[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
CID 168853939
2-[3-ethylsulfonyl-5-(3-fluorophenyl)-2-pyridinyl]-7-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 134560518

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine (CID 167506540) is 2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine is CCn1cc(C(F)(F)F)cc2nc(-c3ncc(-c4ncc(C5CC5)cn4)cc3S(=O)(=O)CC)cc1-2.
What is the InChIKey of 2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
The InChIKey is WNFGLNBFQFBWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-3-32-13-17(24(25,26)27)8-18-20(32)9-19(31-18)22-21(35(33,34)4-2)7-15(10-28-22)23-29-11-16(12-30-23)14-5-6-14/h7-14H,3-6H2,1-2H3.
What are the key properties of 2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine?
2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine has a molecular weight of 501.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-cyclopropylpyrimidin-2-yl)-3-ethylsulfonyl-2-pyridinyl]-4-ethyl-6-(trifluoromethyl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 167506540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).