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

C17H14ClF6N5O — CID 90086212

IUPAC5-chloro-6-[2,6-difluoro-4-(3-fluoropropoxy)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(OCCCF)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C17H14ClF6N5O/c1-8(17(22,23)24)27-15-13(14(18)28-16-25-7-26-29(15)16)12-10(20)5-9(6-11(12)21)30-4-2-3-19/h5-8,27H,2-4H2,1H3/t8-/m0/s1
InChIKeyJXMIMJPTFCQEBD-QMMMGPOBSA-N
MW453.77 g/mol
LogP4.82
Rot. Bonds7

About 5-chloro-6-[2,6-difluoro-4-(3-fluoropropoxy)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-fluoropropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 90086212) has the molecular formula C17H14ClF6N5O and a molecular weight of 453.77 g/mol. Its IUPAC name is 5-chloro-6-[2,6-difluoro-4-(3-fluoropropoxy)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-fluoropropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID90086212
Molecular FormulaC17H14ClF6N5O
Molecular Weight453.77 g/mol
Exact Mass453.08
IUPAC Name5-chloro-6-[2,6-difluoro-4-(3-fluoropropoxy)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(OCCCF)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C17H14ClF6N5O/c1-8(17(22,23)24)27-15-13(14(18)28-16-25-7-26-29(15)16)12-10(20)5-9(6-11(12)21)30-4-2-3-19/h5-8,27H,2-4H2,1H3/t8-/m0/s1
InChIKeyJXMIMJPTFCQEBD-QMMMGPOBSA-N
XLogP4.82
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.77
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-fluoropropoxy)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-fluoropropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 90086212) is 5-chloro-6-[2,6-difluoro-4-(3-fluoropropoxy)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-fluoropropoxy)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-fluoropropoxy)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(OCCCF)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 5-chloro-6-[2,6-difluoro-4-(3-fluoropropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JXMIMJPTFCQEBD-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H14ClF6N5O/c1-8(17(22,23)24)27-15-13(14(18)28-16-25-7-26-29(15)16)12-10(20)5-9(6-11(12)21)30-4-2-3-19/h5-8,27H,2-4H2,1H3/t8-/m0/s1.
What are the key properties of 5-chloro-6-[2,6-difluoro-4-(3-fluoropropoxy)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-fluoropropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 453.77 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[2,6-difluoro-4-(3-fluoropropoxy)phenyl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 90086212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).