N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C23H20ClF5N8O3 — CID 157041942

IUPACN-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(F)(F)C(F)(F)F)n([C@H]5CCOC5)n4)n(C)c3c2Cl)ccn1
InChIInChI=1S/C23H20ClF5N8O3/c1-11(38)32-16-7-13(3-5-30-16)40-14-9-31-20-19(18(14)24)36(2)21(34-20)33-17-8-15(22(25,26)23(27,28)29)37(35-17)12-4-6-39-10-12/h3,5,7-9,12H,4,6,10H2,1-2H3,(H,30,32,38)(H,31,33,34,35)/t12-/m0/s1
InChIKeyVLIDTFITDXVYSO-LBPRGKRZSA-N
MW586.91 g/mol
LogP5.32
Rot. Bonds7

About N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157041942) has the molecular formula C23H20ClF5N8O3 and a molecular weight of 586.91 g/mol. Its IUPAC name is N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
PubChem CID157041942
Molecular FormulaC23H20ClF5N8O3
Molecular Weight586.91 g/mol
Exact Mass586.13
IUPAC NameN-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(F)(F)C(F)(F)F)n([C@H]5CCOC5)n4)n(C)c3c2Cl)ccn1
InChIInChI=1S/C23H20ClF5N8O3/c1-11(38)32-16-7-13(3-5-30-16)40-14-9-31-20-19(18(14)24)36(2)21(34-20)33-17-8-15(22(25,26)23(27,28)29)37(35-17)12-4-6-39-10-12/h3,5,7-9,12H,4,6,10H2,1-2H3,(H,30,32,38)(H,31,33,34,35)/t12-/m0/s1
InChIKeyVLIDTFITDXVYSO-LBPRGKRZSA-N
XLogP5.32
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.91
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157041942) is N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(F)(F)C(F)(F)F)n([C@H]5CCOC5)n4)n(C)c3c2Cl)ccn1.
What is the InChIKey of N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is VLIDTFITDXVYSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H20ClF5N8O3/c1-11(38)32-16-7-13(3-5-30-16)40-14-9-31-20-19(18(14)24)36(2)21(34-20)33-17-8-15(22(25,26)23(27,28)29)37(35-17)12-4-6-39-10-12/h3,5,7-9,12H,4,6,10H2,1-2H3,(H,30,32,38)(H,31,33,34,35)/t12-/m0/s1.
What are the key properties of N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 586.91 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-chloro-1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157041942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).