(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

C25H27ClFN5O3 — CID 135192948

IUPAC(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
SMILESCOc1ccc(-n2c(COC3CCOCC3)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C25H27ClFN5O3/c1-33-23-5-3-18(12-28-23)32-22(14-35-19-6-8-34-9-7-19)29-30-24(32)31-13-16-11-25(16,15-31)20-4-2-17(27)10-21(20)26/h2-5,10,12,16,19H,6-9,11,13-15H2,1H3/t16-,25-/m0/s1
InChIKeyRLPIVCPKSMALAS-LMKMVOKYSA-N
MW499.97 g/mol
LogP3.94
Rot. Bonds7

About (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

(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 (PubChem CID 135192948) has the molecular formula C25H27ClFN5O3 and a molecular weight of 499.97 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135192948
Molecular FormulaC25H27ClFN5O3
Molecular Weight499.97 g/mol
Exact Mass499.18
IUPAC Name(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
SMILESCOc1ccc(-n2c(COC3CCOCC3)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1
InChIInChI=1S/C25H27ClFN5O3/c1-33-23-5-3-18(12-28-23)32-22(14-35-19-6-8-34-9-7-19)29-30-24(32)31-13-16-11-25(16,15-31)20-4-2-17(27)10-21(20)26/h2-5,10,12,16,19H,6-9,11,13-15H2,1H3/t16-,25-/m0/s1
InChIKeyRLPIVCPKSMALAS-LMKMVOKYSA-N
XLogP3.94
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
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
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-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(difluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 135193013
5-[3-[3-(2-chloro-4-fluorophenyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 142391757
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
5-[3-[(4R)-3-(2-chloro-3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 147490798
[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
4-(1,3-benzodioxol-5-yl)-3-[3-(2-chloro-4-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-(methoxymethyl)-1,2,4-triazole
CID 135192964
5-[3-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)azetidin-1-yl]-4-(6-methoxy-3-pyridinyl)-N-methyl-1,2,4-triazol-3-amine
CID 150904203

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-n2c(COC3CCOCC3)nnc2N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)cn1.
What is the InChIKey of (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?
The InChIKey is RLPIVCPKSMALAS-LMKMVOKYSA-N. The full InChI is InChI=1S/C25H27ClFN5O3/c1-33-23-5-3-18(12-28-23)32-22(14-35-19-6-8-34-9-7-19)29-30-24(32)31-13-16-11-25(16,15-31)20-4-2-17(27)10-21(20)26/h2-5,10,12,16,19H,6-9,11,13-15H2,1H3/t16-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 499.97 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135192948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).