N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide

C27H31FN8O3 — CID 157041729

IUPACN-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
SMILESCn1c(Nc2nn([C@H]3CCOC3)c(C(C)(C)C)c2F)nc2ncc(Oc3ccnc(NC(=O)C4CC4)c3)cc21
InChIInChI=1S/C27H31FN8O3/c1-27(2,3)22-21(28)24(34-36(22)16-8-10-38-14-16)33-26-32-23-19(35(26)4)11-18(13-30-23)39-17-7-9-29-20(12-17)31-25(37)15-5-6-15/h7,9,11-13,15-16H,5-6,8,10,14H2,1-4H3,(H,29,31,37)(H,30,32,33,34)/t16-/m0/s1
InChIKeyDDUCGGRCXKGDMH-INIZCTEOSA-N
MW534.60 g/mol
LogP4.84
Rot. Bonds7

About N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide

N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 157041729) has the molecular formula C27H31FN8O3 and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
PubChem CID157041729
Molecular FormulaC27H31FN8O3
Molecular Weight534.60 g/mol
Exact Mass534.25
IUPAC NameN-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
SMILESCn1c(Nc2nn([C@H]3CCOC3)c(C(C)(C)C)c2F)nc2ncc(Oc3ccnc(NC(=O)C4CC4)c3)cc21
InChIInChI=1S/C27H31FN8O3/c1-27(2,3)22-21(28)24(34-36(22)16-8-10-38-14-16)33-26-32-23-19(35(26)4)11-18(13-30-23)39-17-7-9-29-20(12-17)31-25(37)15-5-6-15/h7,9,11-13,15-16H,5-6,8,10,14H2,1-4H3,(H,29,31,37)(H,30,32,33,34)/t16-/m0/s1
InChIKeyDDUCGGRCXKGDMH-INIZCTEOSA-N
XLogP4.84
TPSA121.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide (CID 157041729) is N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is Cn1c(Nc2nn([C@H]3CCOC3)c(C(C)(C)C)c2F)nc2ncc(Oc3ccnc(NC(=O)C4CC4)c3)cc21.
What is the InChIKey of N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is DDUCGGRCXKGDMH-INIZCTEOSA-N. The full InChI is InChI=1S/C27H31FN8O3/c1-27(2,3)22-21(28)24(34-36(22)16-8-10-38-14-16)33-26-32-23-19(35(26)4)11-18(13-30-23)39-17-7-9-29-20(12-17)31-25(37)15-5-6-15/h7,9,11-13,15-16H,5-6,8,10,14H2,1-4H3,(H,29,31,37)(H,30,32,33,34)/t16-/m0/s1.
What are the key properties of N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide?
N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 534.60 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-tert-butyl-4-fluoro-1-[(3S)-oxolan-3-yl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 157041729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).