N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide

C21H21ClF2N6O3 — CID 44580209

IUPACN-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide
SMILESC[C@@H](NC(=O)C1(O)CCOCC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIInChI=1S/C21H21ClF2N6O3/c1-11(26-20(31)21(32)3-5-33-6-4-21)18-16(24)7-12(10-25-18)14-8-13(22)9-15(23)17(14)19-27-29-30(2)28-19/h7-11,32H,3-6H2,1-2H3,(H,26,31)/t11-/m1/s1
InChIKeyLWKVMTCIFZPFNU-LLVKDONJSA-N
MW478.89 g/mol
LogP2.59
Rot. Bonds5

About N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide

N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide (PubChem CID 44580209) has the molecular formula C21H21ClF2N6O3 and a molecular weight of 478.89 g/mol. Its IUPAC name is N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide
PubChem CID44580209
Molecular FormulaC21H21ClF2N6O3
Molecular Weight478.89 g/mol
Exact Mass478.13
IUPAC NameN-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide
SMILESC[C@@H](NC(=O)C1(O)CCOCC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIInChI=1S/C21H21ClF2N6O3/c1-11(26-20(31)21(32)3-5-33-6-4-21)18-16(24)7-12(10-25-18)14-8-13(22)9-15(23)17(14)19-27-29-30(2)28-19/h7-11,32H,3-6H2,1-2H3,(H,26,31)/t11-/m1/s1
InChIKeyLWKVMTCIFZPFNU-LLVKDONJSA-N
XLogP2.59
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(R)-N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetrazol-5-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-4,4-difluoro-1-hydroxycyclohexanecarboxamide
CID 24884552
N-((R)-1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetrazol-5-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-1-hydroxy-3-oxocyclopentanecarboxamide
CID 44580049
N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetrazol-5-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-3,3-difluoro-1-hydroxycyclopentanecarboxamide
CID 44593650
(2R)-N-[(1R)-1-[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 44455004
(2R)-N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 44455035
N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-hydroxy-1,1-dioxothiolane-3-carboxamide
CID 44580048
(R)-N-(1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetrazol-5-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-1-hydroxycyclopentanecarboxamide
CID 44580743
N-((R)-1-(5-(5-chloro-3-fluoro-2-(2-methyl-2H-tetrazol-5-yl)phenyl)-3-fluoropyridin-2-yl)ethyl)-3-hydroxytetrahydrothiophene-3-carboxamide
CID 44580744
N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-hydroxy-1-oxothiolane-3-carboxamide
CID 44580047
N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoropyridin-2-yl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide
CID 57382921
N-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxycyclopentane-1-carboxamide
CID 11973709
Cyclohexanecarboxamide, N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyl-2H-tetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4,4-difluoro-1-hydroxy-
CID 45109907

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide?
The IUPAC name of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide (CID 44580209) is N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide?
The canonical SMILES for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide is C[C@@H](NC(=O)C1(O)CCOCC1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F.
What is the InChIKey of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide?
The InChIKey is LWKVMTCIFZPFNU-LLVKDONJSA-N. The full InChI is InChI=1S/C21H21ClF2N6O3/c1-11(26-20(31)21(32)3-5-33-6-4-21)18-16(24)7-12(10-25-18)14-8-13(22)9-15(23)17(14)19-27-29-30(2)28-19/h7-11,32H,3-6H2,1-2H3,(H,26,31)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide?
N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide has a molecular weight of 478.89 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-4-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 44580209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).