5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

C24H30FN5O — CID 155802870

IUPAC5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCCC2)cc1)C1NNC2CCC(c3cncc(F)c3)CC21
InChIInChI=1S/C24H30FN5O/c25-19-11-18(13-26-14-19)17-5-8-22-21(12-17)23(29-28-22)24(31)27-20-6-3-16(4-7-20)15-30-9-1-2-10-30/h3-4,6-7,11,13-14,17,21-23,28-29H,1-2,5,8-10,12,15H2,(H,27,31)
InChIKeyDMTFIHWTYBQUGI-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.18
Rot. Bonds5

About 5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide

5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (PubChem CID 155802870) has the molecular formula C24H30FN5O and a molecular weight of 423.54 g/mol. Its IUPAC name is 5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
PubChem CID155802870
Molecular FormulaC24H30FN5O
Molecular Weight423.54 g/mol
Exact Mass423.24
IUPAC Name5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
SMILESO=C(Nc1ccc(CN2CCCC2)cc1)C1NNC2CCC(c3cncc(F)c3)CC21
InChIInChI=1S/C24H30FN5O/c25-19-11-18(13-26-14-19)17-5-8-22-21(12-17)23(29-28-22)24(31)27-20-6-3-16(4-7-20)15-30-9-1-2-10-30/h3-4,6-7,11,13-14,17,21-23,28-29H,1-2,5,8-10,12,15H2,(H,27,31)
InChIKeyDMTFIHWTYBQUGI-UHFFFAOYSA-N
XLogP3.18
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 77890077
3-(2-chloro-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970658
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970668
3-(2-cyclopropyl-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970716
3-(2-ethyl-4-pyridinyl)-N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970717
N-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970718
N-[1-[(2-fluorophenyl)methyl]-5-methylpiperidin-3-yl]-3-pyridin-4-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970720
N-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
CID 91970724
(3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pyrrolidin-3-amine
CID 123133005
(3R)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]pyrrolidin-3-amine
CID 123133007
N-(3,5-difluoro-4-pyridinyl)-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802841
6-fluoro-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-N-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 155802863

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The IUPAC name of 5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide (CID 155802870) is 5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for 5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The canonical SMILES for 5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is O=C(Nc1ccc(CN2CCCC2)cc1)C1NNC2CCC(c3cncc(F)c3)CC21.
What is the InChIKey of 5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
The InChIKey is DMTFIHWTYBQUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O/c25-19-11-18(13-26-14-19)17-5-8-22-21(12-17)23(29-28-22)24(31)27-20-6-3-16(4-7-20)15-30-9-1-2-10-30/h3-4,6-7,11,13-14,17,21-23,28-29H,1-2,5,8-10,12,15H2,(H,27,31).
What are the key properties of 5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide?
5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-3-pyridinyl)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 155802870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).