[(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone

C17H23F3N4O3 — CID 154810698

IUPAC[(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone
SMILESCOc1cc(C)nc(N[C@@H]2CN(C(=O)C3CCCOC3)C[C@H]2C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4O3/c1-10-6-14(26-2)23-16(21-10)22-13-8-24(7-12(13)17(18,19)20)15(25)11-4-3-5-27-9-11/h6,11-13H,3-5,7-9H2,1-2H3,(H,21,22,23)/t11?,12-,13-/m1/s1
InChIKeyOBLMLSSECMNNNF-VFRRUGBOSA-N
MW388.39 g/mol
LogP2.02
Rot. Bonds4

About [(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone

[(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone (PubChem CID 154810698) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is [(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone
PubChem CID154810698
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name[(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone
SMILESCOc1cc(C)nc(N[C@@H]2CN(C(=O)C3CCCOC3)C[C@H]2C(F)(F)F)n1
InChIInChI=1S/C17H23F3N4O3/c1-10-6-14(26-2)23-16(21-10)22-13-8-24(7-12(13)17(18,19)20)15(25)11-4-3-5-27-9-11/h6,11-13H,3-5,7-9H2,1-2H3,(H,21,22,23)/t11?,12-,13-/m1/s1
InChIKeyOBLMLSSECMNNNF-VFRRUGBOSA-N
XLogP2.02
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone?
The IUPAC name of [(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone (CID 154810698) is [(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone is COc1cc(C)nc(N[C@@H]2CN(C(=O)C3CCCOC3)C[C@H]2C(F)(F)F)n1.
What is the InChIKey of [(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone?
The InChIKey is OBLMLSSECMNNNF-VFRRUGBOSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-10-6-14(26-2)23-16(21-10)22-13-8-24(7-12(13)17(18,19)20)15(25)11-4-3-5-27-9-11/h6,11-13H,3-5,7-9H2,1-2H3,(H,21,22,23)/t11?,12-,13-/m1/s1.
What are the key properties of [(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone?
[(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone has a molecular weight of 388.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone is sourced from PubChem (CID 154810698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).