(5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H24FN5O — CID 26220766

IUPAC(5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@H](NCc1ccccn1)C2
InChIInChI=1S/C22H24FN5O/c1-28-20-10-9-16(25-14-17-7-4-5-11-24-17)12-18(20)21(27-28)22(29)26-13-15-6-2-3-8-19(15)23/h2-8,11,16,25H,9-10,12-14H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyWTTWMFKXUHLCDG-INIZCTEOSA-N
MW393.47 g/mol
LogP2.53
Rot. Bonds6

About (5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide

(5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 26220766) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is (5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID26220766
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name(5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@H](NCc1ccccn1)C2
InChIInChI=1S/C22H24FN5O/c1-28-20-10-9-16(25-14-17-7-4-5-11-24-17)12-18(20)21(27-28)22(29)26-13-15-6-2-3-8-19(15)23/h2-8,11,16,25H,9-10,12-14H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyWTTWMFKXUHLCDG-INIZCTEOSA-N
XLogP2.53
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-fluorophenyl)methyl]-5-(3-hydroxypropylamino)-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164628
N-[(2-fluorophenyl)methyl]-5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165304
(5R)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(4-propan-2-ylpiperazin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 31018364
1-methyl-5-[(2-methylphenyl)methylamino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162368
N-[(2-fluorophenyl)methyl]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinoline-3-carboxamide
CID 159450912
N-[(4-fluorophenyl)methyl]-1-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165457
[5-[(2,6-difluorophenyl)methylamino]-1-methyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161357
[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45161612
5-(cyclopropylamino)-N-[(4-fluorophenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165291
1-methyl-5-(3-methylbutylamino)-N-(2-phenylethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165215
5-[(2-methoxynaphthalen-1-yl)methylamino]-1-methyl-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164567
[5-[(2-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45160775

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 26220766) is (5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide is Cn1nc(C(=O)NCc2ccccc2F)c2c1CC[C@H](NCc1ccccn1)C2.
What is the InChIKey of (5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is WTTWMFKXUHLCDG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-28-20-10-9-16(25-14-17-7-4-5-11-24-17)12-18(20)21(27-28)22(29)26-13-15-6-2-3-8-19(15)23/h2-8,11,16,25H,9-10,12-14H2,1H3,(H,26,29)/t16-/m0/s1.
What are the key properties of (5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide?
(5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[(2-fluorophenyl)methyl]-1-methyl-5-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 26220766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).