(2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

C23H25ClF3N7O3 — CID 178126578

IUPAC(2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(-c2ccc(Cl)c3nnn(C4CCCCO4)c23)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C23H25ClF3N7O3/c1-12(22(35)33-10-17(13(33)2)37-23(25,26)27)30-18-9-16(28-11-29-18)14-6-7-15(24)20-21(14)34(32-31-20)19-5-3-4-8-36-19/h6-7,9,11-13,17,19H,3-5,8,10H2,1-2H3,(H,28,29,30)/t12-,13+,17+,19?/m1/s1
InChIKeyRMISERMZAVQCJR-XHGBKBPRSA-N
MW539.95 g/mol
LogP4.18
Rot. Bonds6

About (2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one

(2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (PubChem CID 178126578) has the molecular formula C23H25ClF3N7O3 and a molecular weight of 539.95 g/mol. Its IUPAC name is (2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
PubChem CID178126578
Molecular FormulaC23H25ClF3N7O3
Molecular Weight539.95 g/mol
Exact Mass539.17
IUPAC Name(2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(-c2ccc(Cl)c3nnn(C4CCCCO4)c23)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C
InChIInChI=1S/C23H25ClF3N7O3/c1-12(22(35)33-10-17(13(33)2)37-23(25,26)27)30-18-9-16(28-11-29-18)14-6-7-15(24)20-21(14)34(32-31-20)19-5-3-4-8-36-19/h6-7,9,11-13,17,19H,3-5,8,10H2,1-2H3,(H,28,29,30)/t12-,13+,17+,19?/m1/s1
InChIKeyRMISERMZAVQCJR-XHGBKBPRSA-N
XLogP4.18
TPSA107.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.95
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one (CID 178126578) is (2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is C[C@@H](Nc1cc(-c2ccc(Cl)c3nnn(C4CCCCO4)c23)ncn1)C(=O)N1C[C@H](OC(F)(F)F)[C@@H]1C.
What is the InChIKey of (2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
The InChIKey is RMISERMZAVQCJR-XHGBKBPRSA-N. The full InChI is InChI=1S/C23H25ClF3N7O3/c1-12(22(35)33-10-17(13(33)2)37-23(25,26)27)30-18-9-16(28-11-29-18)14-6-7-15(24)20-21(14)34(32-31-20)19-5-3-4-8-36-19/h6-7,9,11-13,17,19H,3-5,8,10H2,1-2H3,(H,28,29,30)/t12-,13+,17+,19?/m1/s1.
What are the key properties of (2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one?
(2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one has a molecular weight of 539.95 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[7-chloro-3-(oxan-2-yl)benzotriazol-4-yl]pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 178126578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).