N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide

C25H22ClF2N9O4 — CID 57383053

IUPACN-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(F)c4-c4nnn(C)n4)cc3F)COC2)cn1
InChIInChI=1S/C25H22ClF2N9O4/c1-12(32-23(39)25(10-41-11-25)33-22(38)14-8-30-24(40-3)31-9-14)20-18(28)4-13(7-29-20)16-5-15(26)6-17(27)19(16)21-34-36-37(2)35-21/h4-9,12H,10-11H2,1-3H3,(H,32,39)(H,33,38)/t12-/m1/s1
InChIKeyOXSHWXONCQEHCW-GFCCVEGCSA-N
MW585.96 g/mol
LogP2.05
Rot. Bonds8

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

N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide (PubChem CID 57383053) has the molecular formula C25H22ClF2N9O4 and a molecular weight of 585.96 g/mol. Its IUPAC name is N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
PubChem CID57383053
Molecular FormulaC25H22ClF2N9O4
Molecular Weight585.96 g/mol
Exact Mass585.15
IUPAC NameN-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(F)c4-c4nnn(C)n4)cc3F)COC2)cn1
InChIInChI=1S/C25H22ClF2N9O4/c1-12(32-23(39)25(10-41-11-25)33-22(38)14-8-30-24(40-3)31-9-14)20-18(28)4-13(7-29-20)16-5-15(26)6-17(27)19(16)21-34-36-37(2)35-21/h4-9,12H,10-11H2,1-3H3,(H,32,39)(H,33,38)/t12-/m1/s1
InChIKeyOXSHWXONCQEHCW-GFCCVEGCSA-N
XLogP2.05
TPSA158.93 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.96
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?
The IUPAC name of N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide (CID 57383053) is N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide is COc1ncc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(F)c4-c4nnn(C)n4)cc3F)COC2)cn1.
What is the InChIKey of N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?
The InChIKey is OXSHWXONCQEHCW-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H22ClF2N9O4/c1-12(32-23(39)25(10-41-11-25)33-22(38)14-8-30-24(40-3)31-9-14)20-18(28)4-13(7-29-20)16-5-15(26)6-17(27)19(16)21-34-36-37(2)35-21/h4-9,12H,10-11H2,1-3H3,(H,32,39)(H,33,38)/t12-/m1/s1.
What are the key properties of N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide?
N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide has a molecular weight of 585.96 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 57383053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).