(2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

C21H18Cl2FN5O — CID 118950257

IUPAC(2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ccn[nH]2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C21H18Cl2FN5O/c1-10-26-19(15-7-8-25-28-15)13-9-11-3-2-4-16(20(13)27-10)29(11)21(30)12-5-6-14(24)18(23)17(12)22/h5-8,11,16H,2-4,9H2,1H3,(H,25,28)/t11-,16+/m0/s1
InChIKeyWLQFZRKYTQBQKR-MEDUHNTESA-N
MW446.31 g/mol
LogP4.91
Rot. Bonds2

About (2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone

(2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (PubChem CID 118950257) has the molecular formula C21H18Cl2FN5O and a molecular weight of 446.31 g/mol. Its IUPAC name is (2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.

Molecular Properties

Compound Name(2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
PubChem CID118950257
Molecular FormulaC21H18Cl2FN5O
Molecular Weight446.31 g/mol
Exact Mass445.09
IUPAC Name(2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
SMILESCc1nc(-c2ccn[nH]2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1ccc(F)c(Cl)c1Cl
InChIInChI=1S/C21H18Cl2FN5O/c1-10-26-19(15-7-8-25-28-15)13-9-11-3-2-4-16(20(13)27-10)29(11)21(30)12-5-6-14(24)18(23)17(12)22/h5-8,11,16H,2-4,9H2,1H3,(H,25,28)/t11-,16+/m0/s1
InChIKeyWLQFZRKYTQBQKR-MEDUHNTESA-N
XLogP4.91
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2,3-dichlorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118949375
(2-chloro-4-fluorophenyl)-[(1S,9R)-6-(4-fluorophenyl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118949310
[2-chloro-3-(trifluoromethyl)phenyl]-[6-(1H-imidazol-2-yl)-4-methyl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 118949797
(2,4-dichlorophenyl)-[4,10,12-trimethyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone
CID 137396582
(2,3-dichloro-4-fluorophenyl)-[5-(1H-pyrazol-5-yl)-10-oxa-3,4,6,12-tetrazatricyclo[6.3.1.02,6]dodeca-2,4-dien-12-yl]methanone
CID 123294746
[(1R,9S)-4-methyl-6-pyrazin-2-yl-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 118949212
(2-chloro-4-fluorophenyl)-[(6R)-2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86280881
(4-chlorophenyl)-[2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 86281025
[2,6-dimethyl-4-(1H-pyrazol-5-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(4-fluoro-2-methylphenyl)methanone
CID 90407277
[(1R,8S)-5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]-(8-fluoroquinolin-5-yl)methanone
CID 160798606
[2-(5-chloro-1H-1,2,4-triazol-3-yl)phenyl]-[5-(3,5-difluorophenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 153470506
(2-fluoro-4-methoxyphenyl)-[(1S,8R)-4-methyl-5-(3,4,5-trifluorophenyl)-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-12-yl]methanone
CID 146454942

Frequently Asked Questions

What is the IUPAC name of (2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The IUPAC name of (2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone (CID 118950257) is (2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone.
What is the SMILES notation for (2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The canonical SMILES for (2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is Cc1nc(-c2ccn[nH]2)c2c(n1)[C@H]1CCC[C@@H](C2)N1C(=O)c1ccc(F)c(Cl)c1Cl.
What is the InChIKey of (2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
The InChIKey is WLQFZRKYTQBQKR-MEDUHNTESA-N. The full InChI is InChI=1S/C21H18Cl2FN5O/c1-10-26-19(15-7-8-25-28-15)13-9-11-3-2-4-16(20(13)27-10)29(11)21(30)12-5-6-14(24)18(23)17(12)22/h5-8,11,16H,2-4,9H2,1H3,(H,25,28)/t11-,16+/m0/s1.
What are the key properties of (2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone?
(2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone has a molecular weight of 446.31 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichloro-4-fluorophenyl)-[(1R,9S)-4-methyl-6-(1H-pyrazol-5-yl)-3,5,13-triazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-13-yl]methanone is sourced from PubChem (CID 118950257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).