6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline

C31H28F2N6S — CID 123193640

IUPAC6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline
SMILESCCC1=C(c2nc3c(-c4ccsc4)cncc3[nH]2)c2cc(-c3cncc(CN4CCC(F)(F)C4)c3)ccc2NC1
InChIInChI=1S/C31H28F2N6S/c1-2-20-13-36-26-4-3-21(23-9-19(11-34-12-23)16-39-7-6-31(32,33)18-39)10-24(26)28(20)30-37-27-15-35-14-25(29(27)38-30)22-5-8-40-17-22/h3-5,8-12,14-15,17,36H,2,6-7,13,16,18H2,1H3,(H,37,38)
InChIKeySKBBKENBVDAWKP-UHFFFAOYSA-N
MW554.67 g/mol
LogP7.23
Rot. Bonds6

About 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline

6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline (PubChem CID 123193640) has the molecular formula C31H28F2N6S and a molecular weight of 554.67 g/mol. Its IUPAC name is 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline.

Molecular Properties

Compound Name6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline
PubChem CID123193640
Molecular FormulaC31H28F2N6S
Molecular Weight554.67 g/mol
Exact Mass554.21
IUPAC Name6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline
SMILESCCC1=C(c2nc3c(-c4ccsc4)cncc3[nH]2)c2cc(-c3cncc(CN4CCC(F)(F)C4)c3)ccc2NC1
InChIInChI=1S/C31H28F2N6S/c1-2-20-13-36-26-4-3-21(23-9-19(11-34-12-23)16-39-7-6-31(32,33)18-39)10-24(26)28(20)30-37-27-15-35-14-25(29(27)38-30)22-5-8-40-17-22/h3-5,8-12,14-15,17,36H,2,6-7,13,16,18H2,1H3,(H,37,38)
InChIKeySKBBKENBVDAWKP-UHFFFAOYSA-N
XLogP7.23
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline with MolForge

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Related Compounds

5-((4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)methyl)-1H-indole-2-carbonitrile
CID 86297077
2-thiophen-2-yl-3H-imidazo[4,5-c]quinoline
CID 10705898
N-(4-(6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46883180
(S)-N-((1H-benzo[d]imidazol-2-yl)methyl)-N-(4-(aminomethyl)thiophen-3-yl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53320547
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(1H-indol-6-yl)thieno[3,2-d]pyrimidin-2-amine
CID 164627693
7-Thiazol-2-yl-5-trifluoromethyl-2-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-1H-benzoimidazole
CID 10458572
6-Benzo[b]thiophen-2-yl-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10738836
4-thiophen-2-yl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)-pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11498144
N-(4-(1H-benzo[d]imidazol-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 11523891
4-benzo[b]thiophen-2-yl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11656831
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]purine-2,6-diamine
CID 21362604
5-(2-aminoethyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224684

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline?
The IUPAC name of 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline (CID 123193640) is 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline.
What is the SMILES notation for 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline?
The canonical SMILES for 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline is CCC1=C(c2nc3c(-c4ccsc4)cncc3[nH]2)c2cc(-c3cncc(CN4CCC(F)(F)C4)c3)ccc2NC1.
What is the InChIKey of 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline?
The InChIKey is SKBBKENBVDAWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6S/c1-2-20-13-36-26-4-3-21(23-9-19(11-34-12-23)16-39-7-6-31(32,33)18-39)10-24(26)28(20)30-37-27-15-35-14-25(29(27)38-30)22-5-8-40-17-22/h3-5,8-12,14-15,17,36H,2,6-7,13,16,18H2,1H3,(H,37,38).
What are the key properties of 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline?
6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline has a molecular weight of 554.67 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-ethyl-4-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1,2-dihydroquinoline is sourced from PubChem (CID 123193640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).