4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide

C27H25FN8O2S — CID 143556148

IUPAC4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(c2cnc(Nc3ncc(Sc4ccnc5cc[nH]c45)cc3Oc3ccc(F)cc3)[nH]2)CC1
InChIInChI=1S/C27H25FN8O2S/c28-17-1-3-18(4-2-17)38-22-13-19(39-23-6-10-30-20-5-9-31-24(20)23)14-32-25(22)35-27-33-15-21(34-27)16-7-11-36(12-8-16)26(29)37/h1-6,9-10,13-16,31H,7-8,11-12H2,(H2,29,37)(H2,32,33,34,35)
InChIKeyKFOQLFXSYJDTOQ-UHFFFAOYSA-N
MW544.62 g/mol
LogP5.77
Rot. Bonds7

About 4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide

4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide (PubChem CID 143556148) has the molecular formula C27H25FN8O2S and a molecular weight of 544.62 g/mol. Its IUPAC name is 4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide
PubChem CID143556148
Molecular FormulaC27H25FN8O2S
Molecular Weight544.62 g/mol
Exact Mass544.18
IUPAC Name4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(c2cnc(Nc3ncc(Sc4ccnc5cc[nH]c45)cc3Oc3ccc(F)cc3)[nH]2)CC1
InChIInChI=1S/C27H25FN8O2S/c28-17-1-3-18(4-2-17)38-22-13-19(39-23-6-10-30-20-5-9-31-24(20)23)14-32-25(22)35-27-33-15-21(34-27)16-7-11-36(12-8-16)26(29)37/h1-6,9-10,13-16,31H,7-8,11-12H2,(H2,29,37)(H2,32,33,34,35)
InChIKeyKFOQLFXSYJDTOQ-UHFFFAOYSA-N
XLogP5.77
TPSA137.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide with MolForge

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Related Compounds

(3R,5S)-5-{2-[4-({6-[(3-fluorophenyl)methoxy]pyridin-3-yl}amino)thieno[3,2-d]pyrimidin-6-yl]ethynyl}pyrrolidin-3-yl morpholine-4-carboxylate
CID 25263248
1-(4-(5-Amino-2-(pyridin-3-yl)thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 50942249
1-(4-fluorophenyl)-2-oxo-N-[4-[(2-thiophen-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]pyridine-3-carboxamide
CID 136265545
1-(4-fluorophenyl)-2-oxo-N-[4-[(2-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-7-yl)oxy]phenyl]pyridine-3-carboxamide
CID 66550838
1-[4-[5-[[3-(4-Fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
CID 25099685
[5-[2-[4-[[6-[(3-Fluorophenyl)methoxy]-3-pyridinyl]amino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
CID 56660157
2-(4-fluorophenoxy)-N-[2-[[4-(morpholin-4-ylmethyl)-6-([1,3]thiazolo[5,4-b]pyridin-2-ylamino)pyrimidin-2-yl]amino]ethyl]acetamide
CID 56941286
2-(Dimethylamino)-1-[4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
CID 57742661
1-[4-[5-[[3-(4-Fluorophenoxy)-5-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidin-1-yl]ethanone
CID 57742711
1-[4-[[5-[[3-(4-Fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]methyl]piperidin-1-yl]ethanone
CID 57742724
Tert-butyl 4-[5-[[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]amino]-1,2,4-thiadiazol-3-yl]piperidine-1-carboxylate
CID 57742754
N-[3-(4-fluorophenoxy)-5-thieno[3,2-b]pyridin-7-ylsulfanyl-2-pyridinyl]-4-piperidin-4-yl-1,3-thiazol-2-amine
CID 57742850

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide (CID 143556148) is 4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide is NC(=O)N1CCC(c2cnc(Nc3ncc(Sc4ccnc5cc[nH]c45)cc3Oc3ccc(F)cc3)[nH]2)CC1.
What is the InChIKey of 4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide?
The InChIKey is KFOQLFXSYJDTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O2S/c28-17-1-3-18(4-2-17)38-22-13-19(39-23-6-10-30-20-5-9-31-24(20)23)14-32-25(22)35-27-33-15-21(34-27)16-7-11-36(12-8-16)26(29)37/h1-6,9-10,13-16,31H,7-8,11-12H2,(H2,29,37)(H2,32,33,34,35).
What are the key properties of 4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide?
4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 5.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-(4-fluorophenoxy)-5-(1H-pyrrolo[3,2-b]pyridin-7-ylsulfanyl)-2-pyridinyl]amino]-1H-imidazol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 143556148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).