1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

C26H22F2N8OS — CID 137174542

IUPAC1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
SMILESCC(C)CC(O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2F)c1
InChIInChI=1S/C26H22F2N8OS/c1-12(2)7-19(37)32-14-8-13(9-29-10-14)22-21(28)20-16(11-31-22)35-36-24(20)26-33-23-15(5-6-30-25(23)34-26)17-3-4-18(27)38-17/h3-6,8-12,19,32,37H,7H2,1-2H3,(H,35,36)(H,30,33,34)
InChIKeyQDPVGFWZNSQGDC-UHFFFAOYSA-N
MW532.58 g/mol
LogP5.74
Rot. Bonds7

About 1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol

1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (PubChem CID 137174542) has the molecular formula C26H22F2N8OS and a molecular weight of 532.58 g/mol. Its IUPAC name is 1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
PubChem CID137174542
Molecular FormulaC26H22F2N8OS
Molecular Weight532.58 g/mol
Exact Mass532.16
IUPAC Name1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
SMILESCC(C)CC(O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2F)c1
InChIInChI=1S/C26H22F2N8OS/c1-12(2)7-19(37)32-14-8-13(9-29-10-14)22-21(28)20-16(11-31-22)35-36-24(20)26-33-23-15(5-6-30-25(23)34-26)17-3-4-18(27)38-17/h3-6,8-12,19,32,37H,7H2,1-2H3,(H,35,36)(H,30,33,34)
InChIKeyQDPVGFWZNSQGDC-UHFFFAOYSA-N
XLogP5.74
TPSA128.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
The IUPAC name of 1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol (CID 137174542) is 1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for 1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for 1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is CC(C)CC(O)Nc1cncc(-c2ncc3[nH]nc(-c4nc5nccc(-c6ccc(F)s6)c5[nH]4)c3c2F)c1.
What is the InChIKey of 1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
The InChIKey is QDPVGFWZNSQGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N8OS/c1-12(2)7-19(37)32-14-8-13(9-29-10-14)22-21(28)20-16(11-31-22)35-36-24(20)26-33-23-15(5-6-30-25(23)34-26)17-3-4-18(27)38-17/h3-6,8-12,19,32,37H,7H2,1-2H3,(H,35,36)(H,30,33,34).
What are the key properties of 1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol?
1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol has a molecular weight of 532.58 g/mol, XLogP of 5.74, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-fluoro-3-[7-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 137174542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).