4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol

C18H17ClF5N5O2 — CID 11259853

IUPAC4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCCCO)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C18H17ClF5N5O2/c1-9(18(22,23)24)27-16-14(15(19)28-17-25-8-26-29(16)17)13-11(20)6-10(7-12(13)21)31-5-3-2-4-30/h6-9,27,30H,2-5H2,1H3/t9-/m0/s1
InChIKeyNSIRLJFAZOCMEI-VIFPVBQESA-N
MW465.81 g/mol
LogP4.24
Rot. Bonds8

About 4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol

4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol (PubChem CID 11259853) has the molecular formula C18H17ClF5N5O2 and a molecular weight of 465.81 g/mol. Its IUPAC name is 4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol.

Molecular Properties

Compound Name4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol
PubChem CID11259853
Molecular FormulaC18H17ClF5N5O2
Molecular Weight465.81 g/mol
Exact Mass465.10
IUPAC Name4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol
SMILESC[C@H](Nc1c(-c2c(F)cc(OCCCCO)cc2F)c(Cl)nc2ncnn12)C(F)(F)F
InChIInChI=1S/C18H17ClF5N5O2/c1-9(18(22,23)24)27-16-14(15(19)28-17-25-8-26-29(16)17)13-11(20)6-10(7-12(13)21)31-5-3-2-4-30/h6-9,27,30H,2-5H2,1H3/t9-/m0/s1
InChIKeyNSIRLJFAZOCMEI-VIFPVBQESA-N
XLogP4.24
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.81
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol?
The IUPAC name of 4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol (CID 11259853) is 4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol.
What is the SMILES notation for 4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol?
The canonical SMILES for 4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol is C[C@H](Nc1c(-c2c(F)cc(OCCCCO)cc2F)c(Cl)nc2ncnn12)C(F)(F)F.
What is the InChIKey of 4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol?
The InChIKey is NSIRLJFAZOCMEI-VIFPVBQESA-N. The full InChI is InChI=1S/C18H17ClF5N5O2/c1-9(18(22,23)24)27-16-14(15(19)28-17-25-8-26-29(16)17)13-11(20)6-10(7-12(13)21)31-5-3-2-4-30/h6-9,27,30H,2-5H2,1H3/t9-/m0/s1.
What are the key properties of 4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol?
4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol has a molecular weight of 465.81 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-7-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-3,5-difluorophenoxy]butan-1-ol is sourced from PubChem (CID 11259853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).