(2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

C19H20F3N5O5 — CID 170006017

IUPAC(2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N(C)c2cc3n(n2)CCOC3)n1
InChIInChI=1S/C19H20F3N5O5/c1-9-5-10(19(20,21)22)6-12(23-9)27-14(15(28)16(29)18(27)31)17(30)25(2)13-7-11-8-32-4-3-26(11)24-13/h5-7,14-16,28-29H,3-4,8H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyAEGCHGINWLHBPF-JYJNAYRXSA-N
MW455.39 g/mol
LogP0.24
Rot. Bonds3

About (2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

(2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 170006017) has the molecular formula C19H20F3N5O5 and a molecular weight of 455.39 g/mol. Its IUPAC name is (2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID170006017
Molecular FormulaC19H20F3N5O5
Molecular Weight455.39 g/mol
Exact Mass455.14
IUPAC Name(2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N(C)c2cc3n(n2)CCOC3)n1
InChIInChI=1S/C19H20F3N5O5/c1-9-5-10(19(20,21)22)6-12(23-9)27-14(15(28)16(29)18(27)31)17(30)25(2)13-7-11-8-32-4-3-26(11)24-13/h5-7,14-16,28-29H,3-4,8H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyAEGCHGINWLHBPF-JYJNAYRXSA-N
XLogP0.24
TPSA121.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (CID 170006017) is (2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is Cc1cc(C(F)(F)F)cc(N2C(=O)[C@@H](O)[C@@H](O)[C@H]2C(=O)N(C)c2cc3n(n2)CCOC3)n1.
What is the InChIKey of (2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is AEGCHGINWLHBPF-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H20F3N5O5/c1-9-5-10(19(20,21)22)6-12(23-9)27-14(15(28)16(29)18(27)31)17(30)25(2)13-7-11-8-32-4-3-26(11)24-13/h5-7,14-16,28-29H,3-4,8H2,1-2H3/t14-,15-,16-/m0/s1.
What are the key properties of (2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
(2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 455.39 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 170006017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).