(3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone

C17H20F5N5O — CID 68809637

IUPAC(3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCc3nc(C(F)(F)F)ncc3C2)CN1)N1CC(F)C(F)C1
InChIInChI=1S/C17H20F5N5O/c18-11-7-27(8-12(11)19)15(28)14-3-10(5-23-14)26-2-1-13-9(6-26)4-24-16(25-13)17(20,21)22/h4,10-12,14,23H,1-3,5-8H2/t10-,11?,12?,14-/m0/s1
InChIKeyLJSXLIWEHFYNSB-BBCYWQGDSA-N
MW405.37 g/mol
LogP1.10
Rot. Bonds2

About (3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone

(3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone (PubChem CID 68809637) has the molecular formula C17H20F5N5O and a molecular weight of 405.37 g/mol. Its IUPAC name is (3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name(3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone
PubChem CID68809637
Molecular FormulaC17H20F5N5O
Molecular Weight405.37 g/mol
Exact Mass405.16
IUPAC Name(3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1C[C@H](N2CCc3nc(C(F)(F)F)ncc3C2)CN1)N1CC(F)C(F)C1
InChIInChI=1S/C17H20F5N5O/c18-11-7-27(8-12(11)19)15(28)14-3-10(5-23-14)26-2-1-13-9(6-26)4-24-16(25-13)17(20,21)22/h4,10-12,14,23H,1-3,5-8H2/t10-,11?,12?,14-/m0/s1
InChIKeyLJSXLIWEHFYNSB-BBCYWQGDSA-N
XLogP1.10
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone?
The IUPAC name of (3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone (CID 68809637) is (3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for (3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone?
The canonical SMILES for (3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone is O=C([C@@H]1C[C@H](N2CCc3nc(C(F)(F)F)ncc3C2)CN1)N1CC(F)C(F)C1.
What is the InChIKey of (3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone?
The InChIKey is LJSXLIWEHFYNSB-BBCYWQGDSA-N. The full InChI is InChI=1S/C17H20F5N5O/c18-11-7-27(8-12(11)19)15(28)14-3-10(5-23-14)26-2-1-13-9(6-26)4-24-16(25-13)17(20,21)22/h4,10-12,14,23H,1-3,5-8H2/t10-,11?,12?,14-/m0/s1.
What are the key properties of (3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone?
(3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone has a molecular weight of 405.37 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluoropyrrolidin-1-yl)-[(2S,4S)-4-[2-(trifluoromethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 68809637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).