2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide

C23H24ClN7O2S — CID 122446528

IUPAC2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(-c2nc3ncc(Cl)c(N[C@]4(Cc5nccs5)CCNC4)c3[nH]2)cc1
InChIInChI=1S/C23H24ClN7O2S/c1-25-17(32)12-33-15-4-2-14(3-5-15)21-29-20-19(16(24)11-28-22(20)30-21)31-23(6-7-26-13-23)10-18-27-8-9-34-18/h2-5,8-9,11,26H,6-7,10,12-13H2,1H3,(H,25,32)(H2,28,29,30,31)/t23-/m0/s1
InChIKeyKSGVQJBBSPFJLC-QHCPKHFHSA-N
MW498.01 g/mol
LogP3.25
Rot. Bonds8

About 2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide

2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide (PubChem CID 122446528) has the molecular formula C23H24ClN7O2S and a molecular weight of 498.01 g/mol. Its IUPAC name is 2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide
PubChem CID122446528
Molecular FormulaC23H24ClN7O2S
Molecular Weight498.01 g/mol
Exact Mass497.14
IUPAC Name2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1ccc(-c2nc3ncc(Cl)c(N[C@]4(Cc5nccs5)CCNC4)c3[nH]2)cc1
InChIInChI=1S/C23H24ClN7O2S/c1-25-17(32)12-33-15-4-2-14(3-5-15)21-29-20-19(16(24)11-28-22(20)30-21)31-23(6-7-26-13-23)10-18-27-8-9-34-18/h2-5,8-9,11,26H,6-7,10,12-13H2,1H3,(H,25,32)(H2,28,29,30,31)/t23-/m0/s1
InChIKeyKSGVQJBBSPFJLC-QHCPKHFHSA-N
XLogP3.25
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.01
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide (CID 122446528) is 2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccc(-c2nc3ncc(Cl)c(N[C@]4(Cc5nccs5)CCNC4)c3[nH]2)cc1.
What is the InChIKey of 2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?
The InChIKey is KSGVQJBBSPFJLC-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H24ClN7O2S/c1-25-17(32)12-33-15-4-2-14(3-5-15)21-29-20-19(16(24)11-28-22(20)30-21)31-23(6-7-26-13-23)10-18-27-8-9-34-18/h2-5,8-9,11,26H,6-7,10,12-13H2,1H3,(H,25,32)(H2,28,29,30,31)/t23-/m0/s1.
What are the key properties of 2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide?
2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide has a molecular weight of 498.01 g/mol, XLogP of 3.25, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-chloro-7-[[(3S)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 122446528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).