N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

C26H27F2N9O3 — CID 157041682

IUPACN-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C#N)n([C@@H]5CCOC5)n4)n(C)c3c2C(F)F)ccn1
InChIInChI=1S/C26H27F2N9O3/c1-14(38)32-19-9-16(5-7-30-19)40-17-11-31-24-22(21(17)23(27)28)36(4)25(34-24)33-20-10-18(26(2,3)13-29)37(35-20)15-6-8-39-12-15/h5,7,9-11,15,23H,6,8,12H2,1-4H3,(H,30,32,38)(H,31,33,34,35)/t15-/m1/s1
InChIKeyIRYGNIRIIDVEAD-OAHLLOKOSA-N
MW551.56 g/mol
LogP4.75
Rot. Bonds8

About N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157041682) has the molecular formula C26H27F2N9O3 and a molecular weight of 551.56 g/mol. Its IUPAC name is N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
PubChem CID157041682
Molecular FormulaC26H27F2N9O3
Molecular Weight551.56 g/mol
Exact Mass551.22
IUPAC NameN-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C#N)n([C@@H]5CCOC5)n4)n(C)c3c2C(F)F)ccn1
InChIInChI=1S/C26H27F2N9O3/c1-14(38)32-19-9-16(5-7-30-19)40-17-11-31-24-22(21(17)23(27)28)36(4)25(34-24)33-20-10-18(26(2,3)13-29)37(35-20)15-6-8-39-12-15/h5,7,9-11,15,23H,6,8,12H2,1-4H3,(H,30,32,38)(H,31,33,34,35)/t15-/m1/s1
InChIKeyIRYGNIRIIDVEAD-OAHLLOKOSA-N
XLogP4.75
TPSA144.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[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-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide (CID 157041682) is N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2cnc3nc(Nc4cc(C(C)(C)C#N)n([C@@H]5CCOC5)n4)n(C)c3c2C(F)F)ccn1.
What is the InChIKey of N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is IRYGNIRIIDVEAD-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H27F2N9O3/c1-14(38)32-19-9-16(5-7-30-19)40-17-11-31-24-22(21(17)23(27)28)36(4)25(34-24)33-20-10-18(26(2,3)13-29)37(35-20)15-6-8-39-12-15/h5,7,9-11,15,23H,6,8,12H2,1-4H3,(H,30,32,38)(H,31,33,34,35)/t15-/m1/s1.
What are the key properties of N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide?
N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 551.56 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-(2-cyanopropan-2-yl)-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-7-(difluoromethyl)-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157041682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).