[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C22H20ClF4N7O3 — CID 162377568

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C(F)F)CC(F)(F)C3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C22H20ClF4N7O3/c1-11(13-4-3-7-28-16(13)23)37-20(36)31-17-15(32-33-34(17)2)14-6-5-12(8-29-14)30-19(35)21(18(24)25)9-22(26,27)10-21/h3-8,11,18H,9-10H2,1-2H3,(H,30,35)(H,31,36)/t11-/m1/s1
InChIKeyFZYVDJSHXKVEDJ-LLVKDONJSA-N
MW541.89 g/mol
LogP4.85
Rot. Bonds7

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 162377568) has the molecular formula C22H20ClF4N7O3 and a molecular weight of 541.89 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
PubChem CID162377568
Molecular FormulaC22H20ClF4N7O3
Molecular Weight541.89 g/mol
Exact Mass541.13
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C(F)F)CC(F)(F)C3)cn2)nnn1C)c1cccnc1Cl
InChIInChI=1S/C22H20ClF4N7O3/c1-11(13-4-3-7-28-16(13)23)37-20(36)31-17-15(32-33-34(17)2)14-6-5-12(8-29-14)30-19(35)21(18(24)25)9-22(26,27)10-21/h3-8,11,18H,9-10H2,1-2H3,(H,30,35)(H,31,36)/t11-/m1/s1
InChIKeyFZYVDJSHXKVEDJ-LLVKDONJSA-N
XLogP4.85
TPSA123.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.89
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 162377568) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(NC(=O)C3(C(F)F)CC(F)(F)C3)cn2)nnn1C)c1cccnc1Cl.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
The InChIKey is FZYVDJSHXKVEDJ-LLVKDONJSA-N. The full InChI is InChI=1S/C22H20ClF4N7O3/c1-11(13-4-3-7-28-16(13)23)37-20(36)31-17-15(32-33-34(17)2)14-6-5-12(8-29-14)30-19(35)21(18(24)25)9-22(26,27)10-21/h3-8,11,18H,9-10H2,1-2H3,(H,30,35)(H,31,36)/t11-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 541.89 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(difluoromethyl)-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 162377568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).