5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C24H30F2N6O2 — CID 155802817

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCOc1ccc(NC(=O)C2NNC3CCC(c4cncc(CN5CCC(F)(F)C5)c4)CC32)cn1
InChIInChI=1S/C24H30F2N6O2/c1-34-21-5-3-18(12-28-21)29-23(33)22-19-9-16(2-4-20(19)30-31-22)17-8-15(10-27-11-17)13-32-7-6-24(25,26)14-32/h3,5,8,10-12,16,19-20,22,30-31H,2,4,6-7,9,13-14H2,1H3,(H,29,33)
InChIKeyCNMHNJLDUWKKHM-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.69
Rot. Bonds6

About 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 155802817) has the molecular formula C24H30F2N6O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID155802817
Molecular FormulaC24H30F2N6O2
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESCOc1ccc(NC(=O)C2NNC3CCC(c4cncc(CN5CCC(F)(F)C5)c4)CC32)cn1
InChIInChI=1S/C24H30F2N6O2/c1-34-21-5-3-18(12-28-21)29-23(33)22-19-9-16(2-4-20(19)30-31-22)17-8-15(10-27-11-17)13-32-7-6-24(25,26)14-32/h3,5,8,10-12,16,19-20,22,30-31H,2,4,6-7,9,13-14H2,1H3,(H,29,33)
InChIKeyCNMHNJLDUWKKHM-UHFFFAOYSA-N
XLogP2.69
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide with MolForge

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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-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 155802817) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is COc1ccc(NC(=O)C2NNC3CCC(c4cncc(CN5CCC(F)(F)C5)c4)CC32)cn1.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is CNMHNJLDUWKKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O2/c1-34-21-5-3-18(12-28-21)29-23(33)22-19-9-16(2-4-20(19)30-31-22)17-8-15(10-27-11-17)13-32-7-6-24(25,26)14-32/h3,5,8,10-12,16,19-20,22,30-31H,2,4,6-7,9,13-14H2,1H3,(H,29,33).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-(6-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 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-methoxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 155802817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).