(1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide

C20H22F3N7O3 — CID 162565301

IUPAC(1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC(CNc2ncc3nnn(-c4ccc(OC[C@H](O)C(F)(F)F)cc4)c3n2)C1
InChIInChI=1S/C20H22F3N7O3/c21-20(22,23)16(31)10-33-14-5-3-13(4-6-14)30-18-15(28-29-30)9-26-19(27-18)25-8-11-1-2-12(7-11)17(24)32/h3-6,9,11-12,16,31H,1-2,7-8,10H2,(H2,24,32)(H,25,26,27)/t11?,12-,16+/m1/s1
InChIKeyDBRIIAAWVOSNHW-KMQIDDJNSA-N
MW465.44 g/mol
LogP1.83
Rot. Bonds8

About (1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide

(1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide (PubChem CID 162565301) has the molecular formula C20H22F3N7O3 and a molecular weight of 465.44 g/mol. Its IUPAC name is (1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide
PubChem CID162565301
Molecular FormulaC20H22F3N7O3
Molecular Weight465.44 g/mol
Exact Mass465.17
IUPAC Name(1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC(CNc2ncc3nnn(-c4ccc(OC[C@H](O)C(F)(F)F)cc4)c3n2)C1
InChIInChI=1S/C20H22F3N7O3/c21-20(22,23)16(31)10-33-14-5-3-13(4-6-14)30-18-15(28-29-30)9-26-19(27-18)25-8-11-1-2-12(7-11)17(24)32/h3-6,9,11-12,16,31H,1-2,7-8,10H2,(H2,24,32)(H,25,26,27)/t11?,12-,16+/m1/s1
InChIKeyDBRIIAAWVOSNHW-KMQIDDJNSA-N
XLogP1.83
TPSA141.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide with MolForge

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Related Compounds

(1R)-3-[[[3-[4-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide
CID 144695282
carbamic acid;(2R)-3-[4-[5-(cyclopentylamino)triazolo[4,5-d]pyrimidin-3-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 129094426
trans-(1R,3R)-3-[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389644
trans-(1R,3R)-3-[[3-[4-(2-hydroxyethoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]methyl]cyclopentane-1-carboxamide
CID 161191473
trans-(1R,3R)-3-[[3-[4-(3-hydroxy-3-methoxypropoxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 129109003
trans-(1R,3R)-3-[[3-[4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90390270
trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 86279313
5-[(1R,3R)-3-[[[3-(4-ethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentyl]-1,3,4-oxadiazol-2-amine
CID 90398034
N-[[(1S,3R)-3-(methylamino)cyclopentyl]methyl]-3-(4-methylphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 144695412
trans-(1R,3R)-3-[[3-[4-(oxan-4-yloxy)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90391124
(1R)-3-[[3-[4-[1-(1,3-dimethoxypropan-2-yl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 144695348
trans-(1R,3R)-3-[[3-[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 90389929

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide?
The IUPAC name of (1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide (CID 162565301) is (1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide is NC(=O)[C@@H]1CCC(CNc2ncc3nnn(-c4ccc(OC[C@H](O)C(F)(F)F)cc4)c3n2)C1.
What is the InChIKey of (1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide?
The InChIKey is DBRIIAAWVOSNHW-KMQIDDJNSA-N. The full InChI is InChI=1S/C20H22F3N7O3/c21-20(22,23)16(31)10-33-14-5-3-13(4-6-14)30-18-15(28-29-30)9-26-19(27-18)25-8-11-1-2-12(7-11)17(24)32/h3-6,9,11-12,16,31H,1-2,7-8,10H2,(H2,24,32)(H,25,26,27)/t11?,12-,16+/m1/s1.
What are the key properties of (1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide?
(1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide has a molecular weight of 465.44 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[[[3-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropoxy]phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 162565301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).