1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea

C20H24ClF2N5O — CID 170579104

IUPAC1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea
SMILESO=C(N[C@@H]1CCc2nnc(C(F)F)n2C1)N[C@H](c1cccc(Cl)c1)C1CCCC1
InChIInChI=1S/C20H24ClF2N5O/c21-14-7-3-6-13(10-14)17(12-4-1-2-5-12)25-20(29)24-15-8-9-16-26-27-19(18(22)23)28(16)11-15/h3,6-7,10,12,15,17-18H,1-2,4-5,8-9,11H2,(H2,24,25,29)/t15-,17+/m1/s1
InChIKeyGOLJDANQGMBYQX-WBVHZDCISA-N
MW423.90 g/mol
LogP4.41
Rot. Bonds5

About 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea

1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea (PubChem CID 170579104) has the molecular formula C20H24ClF2N5O and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea.

Molecular Properties

Compound Name1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea
PubChem CID170579104
Molecular FormulaC20H24ClF2N5O
Molecular Weight423.90 g/mol
Exact Mass423.16
IUPAC Name1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea
SMILESO=C(N[C@@H]1CCc2nnc(C(F)F)n2C1)N[C@H](c1cccc(Cl)c1)C1CCCC1
InChIInChI=1S/C20H24ClF2N5O/c21-14-7-3-6-13(10-14)17(12-4-1-2-5-12)25-20(29)24-15-8-9-16-26-27-19(18(22)23)28(16)11-15/h3,6-7,10,12,15,17-18H,1-2,4-5,8-9,11H2,(H2,24,25,29)/t15-,17+/m1/s1
InChIKeyGOLJDANQGMBYQX-WBVHZDCISA-N
XLogP4.41
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea?
The IUPAC name of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea (CID 170579104) is 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea.
What is the SMILES notation for 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea?
The canonical SMILES for 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea is O=C(N[C@@H]1CCc2nnc(C(F)F)n2C1)N[C@H](c1cccc(Cl)c1)C1CCCC1.
What is the InChIKey of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea?
The InChIKey is GOLJDANQGMBYQX-WBVHZDCISA-N. The full InChI is InChI=1S/C20H24ClF2N5O/c21-14-7-3-6-13(10-14)17(12-4-1-2-5-12)25-20(29)24-15-8-9-16-26-27-19(18(22)23)28(16)11-15/h3,6-7,10,12,15,17-18H,1-2,4-5,8-9,11H2,(H2,24,25,29)/t15-,17+/m1/s1.
What are the key properties of 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea?
1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea has a molecular weight of 423.90 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(3-chlorophenyl)-cyclopentylmethyl]-3-[(6R)-3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]urea is sourced from PubChem (CID 170579104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).