5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide

C27H27F2N7O2 — CID 89450814

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C27H27F2N7O2/c28-27(29)5-6-35(17-27)16-18-11-20(14-30-13-18)19-1-3-23-22(12-19)25(34-33-23)26(37)32-21-2-4-24(31-15-21)36-7-9-38-10-8-36/h1-4,11-15H,5-10,16-17H2,(H,32,37)(H,33,34)
InChIKeyOQUAENVWOQHBBY-UHFFFAOYSA-N
MW519.56 g/mol
LogP3.95
Rot. Bonds6

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide (PubChem CID 89450814) has the molecular formula C27H27F2N7O2 and a molecular weight of 519.56 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide
PubChem CID89450814
Molecular FormulaC27H27F2N7O2
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(N2CCOCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12
InChIInChI=1S/C27H27F2N7O2/c28-27(29)5-6-35(17-27)16-18-11-20(14-30-13-18)19-1-3-23-22(12-19)25(34-33-23)26(37)32-21-2-4-24(31-15-21)36-7-9-38-10-8-36/h1-4,11-15H,5-10,16-17H2,(H,32,37)(H,33,34)
InChIKeyOQUAENVWOQHBBY-UHFFFAOYSA-N
XLogP3.95
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide (CID 89450814) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide is O=C(Nc1ccc(N2CCOCC2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCC(F)(F)C4)c3)cc12.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide?
The InChIKey is OQUAENVWOQHBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O2/c28-27(29)5-6-35(17-27)16-18-11-20(14-30-13-18)19-1-3-23-22(12-19)25(34-33-23)26(37)32-21-2-4-24(31-15-21)36-7-9-38-10-8-36/h1-4,11-15H,5-10,16-17H2,(H,32,37)(H,33,34).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide has a molecular weight of 519.56 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide is sourced from PubChem (CID 89450814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).