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

C20H19ClF2N6O3S — CID 44580047

IUPACN-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-hydroxy-1-oxothiolane-3-carboxamide
SMILESC[C@@H](NC(=O)C1(O)CCS(=O)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIInChI=1S/C20H19ClF2N6O3S/c1-10(25-19(30)20(31)3-4-33(32)9-20)17-15(23)5-11(8-24-17)13-6-12(21)7-14(22)16(13)18-26-28-29(2)27-18/h5-8,10,31H,3-4,9H2,1-2H3,(H,25,30)/t10-,20?,33?/m1/s1
InChIKeySNJFIGZMGCIHDP-NKZBIEGASA-N
MW496.93 g/mol
LogP1.93
Rot. Bonds5

About 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

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 (PubChem CID 44580047) has the molecular formula C20H19ClF2N6O3S and a molecular weight of 496.93 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]-3-hydroxy-1-oxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-hydroxy-1-oxothiolane-3-carboxamide
PubChem CID44580047
Molecular FormulaC20H19ClF2N6O3S
Molecular Weight496.93 g/mol
Exact Mass496.09
IUPAC NameN-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-hydroxy-1-oxothiolane-3-carboxamide
SMILESC[C@@H](NC(=O)C1(O)CCS(=O)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIInChI=1S/C20H19ClF2N6O3S/c1-10(25-19(30)20(31)3-4-33(32)9-20)17-15(23)5-11(8-24-17)13-6-12(21)7-14(22)16(13)18-26-28-29(2)27-18/h5-8,10,31H,3-4,9H2,1-2H3,(H,25,30)/t10-,20?,33?/m1/s1
InChIKeySNJFIGZMGCIHDP-NKZBIEGASA-N
XLogP1.93
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-3-hydroxy-1-oxothiolane-3-carboxamide?
The IUPAC name of 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) is 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.
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]-3-hydroxy-1-oxothiolane-3-carboxamide?
The canonical SMILES for 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 is C[C@@H](NC(=O)C1(O)CCS(=O)C1)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]-3-hydroxy-1-oxothiolane-3-carboxamide?
The InChIKey is SNJFIGZMGCIHDP-NKZBIEGASA-N. The full InChI is InChI=1S/C20H19ClF2N6O3S/c1-10(25-19(30)20(31)3-4-33(32)9-20)17-15(23)5-11(8-24-17)13-6-12(21)7-14(22)16(13)18-26-28-29(2)27-18/h5-8,10,31H,3-4,9H2,1-2H3,(H,25,30)/t10-,20?,33?/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]-3-hydroxy-1-oxothiolane-3-carboxamide?
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 has a molecular weight of 496.93 g/mol, XLogP of 1.93, 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]-3-hydroxy-1-oxothiolane-3-carboxamide is sourced from PubChem (CID 44580047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).