N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C21H20F2N4O — CID 90227583

IUPACN-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESO=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1F)c1n[nH]c2c1CCCC2
InChIInChI=1S/C21H20F2N4O/c22-12-13-7-9-14(10-8-13)18(20-16(23)5-3-11-24-20)25-21(28)19-15-4-1-2-6-17(15)26-27-19/h3,5,7-11,18H,1-2,4,6,12H2,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyPUYSKHAFKOVDAN-SFHVURJKSA-N
MW382.41 g/mol
LogP3.81
Rot. Bonds5

About N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 90227583) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID90227583
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC NameN-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESO=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1F)c1n[nH]c2c1CCCC2
InChIInChI=1S/C21H20F2N4O/c22-12-13-7-9-14(10-8-13)18(20-16(23)5-3-11-24-20)25-21(28)19-15-4-1-2-6-17(15)26-27-19/h3,5,7-11,18H,1-2,4,6,12H2,(H,25,28)(H,26,27)/t18-/m0/s1
InChIKeyPUYSKHAFKOVDAN-SFHVURJKSA-N
XLogP3.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 90124849
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide
CID 90124825
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-1-methylbenzimidazole-5-carboxamide
CID 90225802
N-[1-(4-ethylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112820248
N-[(2-fluorophenyl)methyl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 110388826
N-benzyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide;hydrochloride
CID 44667187
N-[1-(4-bromophenyl)propan-2-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 112842470
N-(2-pyridin-2-ylethyl)-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
CID 71700787
2-benzyl-3-(4,5,6,7-tetrahydro-1H-indazole-3-carbonylamino)propanoic acid
CID 75495605
N-[(2S,4R)-1,4-dihydroxy-4-phenylbutan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 124721703
N-[(2S)-butan-2-yl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 97046545
N-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 110888333

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 90227583) is N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is O=C(N[C@@H](c1ccc(CF)cc1)c1ncccc1F)c1n[nH]c2c1CCCC2.
What is the InChIKey of N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is PUYSKHAFKOVDAN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20F2N4O/c22-12-13-7-9-14(10-8-13)18(20-16(23)5-3-11-24-20)25-21(28)19-15-4-1-2-6-17(15)26-27-19/h3,5,7-11,18H,1-2,4,6,12H2,(H,25,28)(H,26,27)/t18-/m0/s1.
What are the key properties of N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 382.41 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 90227583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).