[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C24H31F6N5O4 — CID 58305848

IUPAC[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2ccnc(C(F)(F)F)n2)(C(O)C(F)(F)F)C1
InChIInChI=1S/C24H31F6N5O4/c1-38-17-12-39-7-4-16(17)32-13-2-5-22(9-13,19(36)23(25,26)27)21(37)35-11-14-8-15(35)10-34(14)18-3-6-31-20(33-18)24(28,29)30/h3,6,13-17,19,32,36H,2,4-5,7-12H2,1H3/t13-,14-,15-,16+,17-,19?,22+/m1/s1
InChIKeyYRRHRDDUJDWJNS-WHMJFHSISA-N
MW567.53 g/mol
LogP2.14
Rot. Bonds6

About [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 58305848) has the molecular formula C24H31F6N5O4 and a molecular weight of 567.53 g/mol. Its IUPAC name is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID58305848
Molecular FormulaC24H31F6N5O4
Molecular Weight567.53 g/mol
Exact Mass567.23
IUPAC Name[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2ccnc(C(F)(F)F)n2)(C(O)C(F)(F)F)C1
InChIInChI=1S/C24H31F6N5O4/c1-38-17-12-39-7-4-16(17)32-13-2-5-22(9-13,19(36)23(25,26)27)21(37)35-11-14-8-15(35)10-34(14)18-3-6-31-20(33-18)24(28,29)30/h3,6,13-17,19,32,36H,2,4-5,7-12H2,1H3/t13-,14-,15-,16+,17-,19?,22+/m1/s1
InChIKeyYRRHRDDUJDWJNS-WHMJFHSISA-N
XLogP2.14
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.53
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 58305848) is [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2C[C@H]3C[C@@H]2CN3c2ccnc(C(F)(F)F)n2)(C(O)C(F)(F)F)C1.
What is the InChIKey of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is YRRHRDDUJDWJNS-WHMJFHSISA-N. The full InChI is InChI=1S/C24H31F6N5O4/c1-38-17-12-39-7-4-16(17)32-13-2-5-22(9-13,19(36)23(25,26)27)21(37)35-11-14-8-15(35)10-34(14)18-3-6-31-20(33-18)24(28,29)30/h3,6,13-17,19,32,36H,2,4-5,7-12H2,1H3/t13-,14-,15-,16+,17-,19?,22+/m1/s1.
What are the key properties of [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 567.53 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoro-1-hydroxyethyl)cyclopentyl]-[(1R,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 58305848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).