1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide

C38H38FN7O4 — CID 68516154

IUPAC1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(Cn2nc(N3CCC(N(C)C)CC3)c3c(Oc4ccc(NC(=O)C5(c6nc7ccccc7o6)CC5)cc4F)ccnc32)cc1
InChIInChI=1S/C38H38FN7O4/c1-44(2)26-15-20-45(21-16-26)35-33-32(14-19-40-34(33)46(43-35)23-24-8-11-27(48-3)12-9-24)49-30-13-10-25(22-28(30)39)41-36(47)38(17-18-38)37-42-29-6-4-5-7-31(29)50-37/h4-14,19,22,26H,15-18,20-21,23H2,1-3H3,(H,41,47)
InChIKeyICGTYZGKKBFXIH-UHFFFAOYSA-N
MW675.77 g/mol
LogP6.76
Rot. Bonds10

About 1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide

1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide (PubChem CID 68516154) has the molecular formula C38H38FN7O4 and a molecular weight of 675.77 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide
PubChem CID68516154
Molecular FormulaC38H38FN7O4
Molecular Weight675.77 g/mol
Exact Mass675.30
IUPAC Name1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide
SMILESCOc1ccc(Cn2nc(N3CCC(N(C)C)CC3)c3c(Oc4ccc(NC(=O)C5(c6nc7ccccc7o6)CC5)cc4F)ccnc32)cc1
InChIInChI=1S/C38H38FN7O4/c1-44(2)26-15-20-45(21-16-26)35-33-32(14-19-40-34(33)46(43-35)23-24-8-11-27(48-3)12-9-24)49-30-13-10-25(22-28(30)39)41-36(47)38(17-18-38)37-42-29-6-4-5-7-31(29)50-37/h4-14,19,22,26H,15-18,20-21,23H2,1-3H3,(H,41,47)
InChIKeyICGTYZGKKBFXIH-UHFFFAOYSA-N
XLogP6.76
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.77
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide (CID 68516154) is 1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide is COc1ccc(Cn2nc(N3CCC(N(C)C)CC3)c3c(Oc4ccc(NC(=O)C5(c6nc7ccccc7o6)CC5)cc4F)ccnc32)cc1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide?
The InChIKey is ICGTYZGKKBFXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN7O4/c1-44(2)26-15-20-45(21-16-26)35-33-32(14-19-40-34(33)46(43-35)23-24-8-11-27(48-3)12-9-24)49-30-13-10-25(22-28(30)39)41-36(47)38(17-18-38)37-42-29-6-4-5-7-31(29)50-37/h4-14,19,22,26H,15-18,20-21,23H2,1-3H3,(H,41,47).
What are the key properties of 1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide?
1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide has a molecular weight of 675.77 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-N-[4-[3-[4-(dimethylamino)piperidin-1-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 68516154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).