5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C19H17ClF8N6O — CID 118292152

IUPAC5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCCNCC(F)(F)F)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C19H17ClF8N6O/c1-9(19(26,27)28)32-16-14(15(20)33-17-30-8-31-34(16)17)13-11(21)5-10(6-12(13)22)35-4-2-3-29-7-18(23,24)25/h5-6,8-9,29,32H,2-4,7H2,1H3/t9-/m0/s1
InChIKeyQKEMRGMMNKRUOT-VIFPVBQESA-N
MW532.82 g/mol
LogP5.01
Rot. Bonds9

About 5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 118292152) has the molecular formula C19H17ClF8N6O and a molecular weight of 532.82 g/mol. Its IUPAC name is 5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID118292152
Molecular FormulaC19H17ClF8N6O
Molecular Weight532.82 g/mol
Exact Mass532.10
IUPAC Name5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCCNCC(F)(F)F)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C19H17ClF8N6O/c1-9(19(26,27)28)32-16-14(15(20)33-17-30-8-31-34(16)17)13-11(21)5-10(6-12(13)22)35-4-2-3-29-7-18(23,24)25/h5-6,8-9,29,32H,2-4,7H2,1H3/t9-/m0/s1
InChIKeyQKEMRGMMNKRUOT-VIFPVBQESA-N
XLogP5.01
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.82
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 118292152) is 5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is C[C@H](Nc1c(-c2c(F)cc(OCCCNCC(F)(F)F)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is QKEMRGMMNKRUOT-VIFPVBQESA-N. The full InChI is InChI=1S/C19H17ClF8N6O/c1-9(19(26,27)28)32-16-14(15(20)33-17-30-8-31-34(16)17)13-11(21)5-10(6-12(13)22)35-4-2-3-29-7-18(23,24)25/h5-6,8-9,29,32H,2-4,7H2,1H3/t9-/m0/s1.
What are the key properties of 5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 532.82 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2,6-difluoro-4-[3-(2,2,2-trifluoroethylamino)propoxy]phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 118292152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).