(1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane

C21H21ClFN5O2 — CID 135192928

IUPAC(1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
SMILESCOCc1nnc(N2C[C@@H]3C[C@]3(c3cccc(F)c3Cl)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C21H21ClFN5O2/c1-29-11-17-25-26-20(28(17)14-6-7-18(30-2)24-9-14)27-10-13-8-21(13,12-27)15-4-3-5-16(23)19(15)22/h3-7,9,13H,8,10-12H2,1-2H3/t13-,21-/m0/s1
InChIKeyIVBNDCRHXGVWPI-ZSEKCTLFSA-N
MW429.88 g/mol
LogP3.39
Rot. Bonds6

About (1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 135192928) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is (1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID135192928
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC Name(1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
SMILESCOCc1nnc(N2C[C@@H]3C[C@]3(c3cccc(F)c3Cl)C2)n1-c1ccc(OC)nc1
InChIInChI=1S/C21H21ClFN5O2/c1-29-11-17-25-26-20(28(17)14-6-7-18(30-2)24-9-14)27-10-13-8-21(13,12-27)15-4-3-5-16(23)19(15)22/h3-7,9,13H,8,10-12H2,1-2H3/t13-,21-/m0/s1
InChIKeyIVBNDCRHXGVWPI-ZSEKCTLFSA-N
XLogP3.39
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 147490798
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[4-(6-methoxy-3-pyridinyl)-5-(oxan-4-yloxymethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
CID 135192948
(1S,5R)-1-(2-chloro-4-fluorophenyl)-3-[4-(6-methoxy-3-pyridinyl)-5-(oxolan-3-yloxymethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane
CID 135192980
1-[(2-chloro-4-fluorophenyl)methyl]-4-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]piperazine
CID 155565553
5-[3-[(3S,4R)-3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(difluoromethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135192937
5-[3-[(3R)-3-(2-chloro-4-fluorophenyl)-3-iodopyrrolidin-1-yl]-5-(2-fluoroethoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135192931
3-(1,1-difluoroethyl)-5-fluoro-1-[1-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]azetidin-3-yl]indole
CID 162608392
2-(2-chloro-3-fluorophenyl)-5-[4-(6-methoxy-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]pyrazine
CID 11848692
5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 142391757
[5-[3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)azetidin-1-yl]-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]methanamine
CID 135177595
5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135193013
methyl 3-(2-chloro-3-fluorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylpyrrolidine-1-carboximidothioate
CID 135192915

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane (CID 135192928) is (1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane is COCc1nnc(N2C[C@@H]3C[C@]3(c3cccc(F)c3Cl)C2)n1-c1ccc(OC)nc1.
What is the InChIKey of (1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is IVBNDCRHXGVWPI-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-29-11-17-25-26-20(28(17)14-6-7-18(30-2)24-9-14)27-10-13-8-21(13,12-27)15-4-3-5-16(23)19(15)22/h3-7,9,13H,8,10-12H2,1-2H3/t13-,21-/m0/s1.
What are the key properties of (1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane?
(1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 429.88 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(2-chloro-3-fluorophenyl)-3-[5-(methoxymethyl)-4-(6-methoxy-3-pyridinyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 135192928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).