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

C23H28F2N6O — CID 178190016

IUPAC5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1cccnc1)C1NNC2CCC(c3cncc(CN4CCC(F)(F)C4)c3)CC21
InChIInChI=1S/C23H28F2N6O/c24-23(25)5-7-31(14-23)13-15-8-17(11-27-10-15)16-3-4-20-19(9-16)21(30-29-20)22(32)28-18-2-1-6-26-12-18/h1-2,6,8,10-12,16,19-21,29-30H,3-5,7,9,13-14H2,(H,28,32)
InChIKeyMZSNFXNYMYUWBI-UHFFFAOYSA-N
MW442.51 g/mol
LogP2.68
Rot. Bonds5

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

5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 178190016) has the molecular formula C23H28F2N6O and a molecular weight of 442.51 g/mol. Its IUPAC name is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-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-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID178190016
Molecular FormulaC23H28F2N6O
Molecular Weight442.51 g/mol
Exact Mass442.23
IUPAC Name5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1cccnc1)C1NNC2CCC(c3cncc(CN4CCC(F)(F)C4)c3)CC21
InChIInChI=1S/C23H28F2N6O/c24-23(25)5-7-31(14-23)13-15-8-17(11-27-10-15)16-3-4-20-19(9-16)21(30-29-20)22(32)28-18-2-1-6-26-12-18/h1-2,6,8,10-12,16,19-21,29-30H,3-5,7,9,13-14H2,(H,28,32)
InChIKeyMZSNFXNYMYUWBI-UHFFFAOYSA-N
XLogP2.68
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802833
N-(5-methyl-3-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802827
N-(6-methoxy-3-pyridinyl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802816
N-[2-chloro-5-(pyrrolidin-1-ylmethyl)phenyl]-5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802874
N-benzyl-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802792
6-methyl-5-pyridin-3-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802872
1-[(4-fluorophenyl)methyl]-N-pyridin-3-ylpiperidine-4-carboxamide
CID 40921983
1-[(3-methylphenyl)methyl]-N-pyridin-3-ylpiperidine-4-carboxamide
CID 27234910
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
N-[2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-pyridinyl]-5-methyloxolane-2-carboxamide
CID 166160325
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-[6-(4-ethylhexanoyl)-3-pyridinyl]-2,3-dihydro-1H-indazole-3-carboxamide
CID 123467495
(4,4-difluoropiperidin-1-yl)-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone
CID 155975853

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-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-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 178190016) is 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-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-pyridin-3-yl-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-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(Nc1cccnc1)C1NNC2CCC(c3cncc(CN4CCC(F)(F)C4)c3)CC21.
What is the InChIKey of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is MZSNFXNYMYUWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N6O/c24-23(25)5-7-31(14-23)13-15-8-17(11-27-10-15)16-3-4-20-19(9-16)21(30-29-20)22(32)28-18-2-1-6-26-12-18/h1-2,6,8,10-12,16,19-21,29-30H,3-5,7,9,13-14H2,(H,28,32).
What are the key properties of 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-N-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 178190016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).