N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide

C37H35F2N7O5 — CID 67221462

IUPACN-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide
SMILESCOc1ccc(Cn2nc(OCC3CCNCC3)c3c(Oc4ccc(NC(=O)N5NC=CC(c6ccc(F)cc6)C5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C37H35F2N7O5/c1-49-28-9-2-23(3-10-28)21-45-34-33(35(44-45)50-22-24-12-16-40-17-13-24)32(15-18-41-34)51-31-11-8-27(20-30(31)39)43-37(48)46-36(47)29(14-19-42-46)25-4-6-26(38)7-5-25/h2-11,14-15,18-20,24,29,40,42H,12-13,16-17,21-22H2,1H3,(H,43,48)
InChIKeySEKZWMHAACVSON-UHFFFAOYSA-N
MW695.73 g/mol
LogP6.11
Rot. Bonds10

About N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide

N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide (PubChem CID 67221462) has the molecular formula C37H35F2N7O5 and a molecular weight of 695.73 g/mol. Its IUPAC name is N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide
PubChem CID67221462
Molecular FormulaC37H35F2N7O5
Molecular Weight695.73 g/mol
Exact Mass695.27
IUPAC NameN-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide
SMILESCOc1ccc(Cn2nc(OCC3CCNCC3)c3c(Oc4ccc(NC(=O)N5NC=CC(c6ccc(F)cc6)C5=O)cc4F)ccnc32)cc1
InChIInChI=1S/C37H35F2N7O5/c1-49-28-9-2-23(3-10-28)21-45-34-33(35(44-45)50-22-24-12-16-40-17-13-24)32(15-18-41-34)51-31-11-8-27(20-30(31)39)43-37(48)46-36(47)29(14-19-42-46)25-4-6-26(38)7-5-25/h2-11,14-15,18-20,24,29,40,42H,12-13,16-17,21-22H2,1H3,(H,43,48)
InChIKeySEKZWMHAACVSON-UHFFFAOYSA-N
XLogP6.11
TPSA131.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.73
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide?
The IUPAC name of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide (CID 67221462) is N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide is COc1ccc(Cn2nc(OCC3CCNCC3)c3c(Oc4ccc(NC(=O)N5NC=CC(c6ccc(F)cc6)C5=O)cc4F)ccnc32)cc1.
What is the InChIKey of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide?
The InChIKey is SEKZWMHAACVSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F2N7O5/c1-49-28-9-2-23(3-10-28)21-45-34-33(35(44-45)50-22-24-12-16-40-17-13-24)32(15-18-41-34)51-31-11-8-27(20-30(31)39)43-37(48)46-36(47)29(14-19-42-46)25-4-6-26(38)7-5-25/h2-11,14-15,18-20,24,29,40,42H,12-13,16-17,21-22H2,1H3,(H,43,48).
What are the key properties of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide?
N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide has a molecular weight of 695.73 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-4-(4-fluorophenyl)-3-oxo-1,4-dihydropyridazine-2-carboxamide is sourced from PubChem (CID 67221462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).