[(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone

C27H40F2N4O3 — CID 123147911

IUPAC[(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(C)(F)F)ncn2)(C(C)C)C1
InChIInChI=1S/C27H40F2N4O3/c1-17(2)27(7-5-18(12-27)9-19-6-8-36-15-22(19)35-4)25(34)33-14-20-10-21(33)13-32(20)24-11-23(26(3,28)29)30-16-31-24/h11,16-22H,5-10,12-15H2,1-4H3/t18-,19+,20-,21-,22+,27-/m0/s1
InChIKeyDQZRVTNYLFSQOI-QNWRZIFUSA-N
MW506.64 g/mol
LogP4.26
Rot. Bonds7

About [(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone

[(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone (PubChem CID 123147911) has the molecular formula C27H40F2N4O3 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone
PubChem CID123147911
Molecular FormulaC27H40F2N4O3
Molecular Weight506.64 g/mol
Exact Mass506.31
IUPAC Name[(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(C)(F)F)ncn2)(C(C)C)C1
InChIInChI=1S/C27H40F2N4O3/c1-17(2)27(7-5-18(12-27)9-19-6-8-36-15-22(19)35-4)25(34)33-14-20-10-21(33)13-32(20)24-11-23(26(3,28)29)30-16-31-24/h11,16-22H,5-10,12-15H2,1-4H3/t18-,19+,20-,21-,22+,27-/m0/s1
InChIKeyDQZRVTNYLFSQOI-QNWRZIFUSA-N
XLogP4.26
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone with MolForge

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Related Compounds

[(1S,3R)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 67229748
[(1S,4S)-4-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopent-2-en-1-yl]-[(1R,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 58305856
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[(1S,4R)-5-[2-(trifluoromethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 46216077
[1-(2,2-difluoroethyl)-3-[3-(3-methoxyoxan-4-yl)propyl]cyclopentyl]-[5-[2-(trifluoromethyl)-4-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 90705526
[(1S,4R)-5-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]methanone
CID 46216236
[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]cyclopentyl]methanone
CID 123256884
[(1S,3R)-1-(2,2-difluoroethyl)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]cyclopentyl]-[(1S,4R)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 46216404
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 87316758
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(oxolan-3-yl)cyclopentyl]-[(1R,4R)-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 58305908
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-(2,2,2-trifluoroethyl)cyclopentyl]-[(1S,4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 87316842
[1-(1-hydroxycyclobutyl)-3-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
CID 75150826
2,2,2-trifluoro-N-[(1R)-3-[(1R,4R,7S)-7-hydroxy-5-[4-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-propan-2-ylcyclopentyl]-N-[(3S,4S)-3-methoxyoxan-4-yl]acetamide
CID 91138294

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone?
The IUPAC name of [(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone (CID 123147911) is [(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone.
What is the SMILES notation for [(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone?
The canonical SMILES for [(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone is CO[C@@H]1COCC[C@@H]1C[C@@H]1CC[C@@](C(=O)N2C[C@@H]3C[C@H]2CN3c2cc(C(C)(F)F)ncn2)(C(C)C)C1.
What is the InChIKey of [(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone?
The InChIKey is DQZRVTNYLFSQOI-QNWRZIFUSA-N. The full InChI is InChI=1S/C27H40F2N4O3/c1-17(2)27(7-5-18(12-27)9-19-6-8-36-15-22(19)35-4)25(34)33-14-20-10-21(33)13-32(20)24-11-23(26(3,28)29)30-16-31-24/h11,16-22H,5-10,12-15H2,1-4H3/t18-,19+,20-,21-,22+,27-/m0/s1.
What are the key properties of [(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone?
[(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone has a molecular weight of 506.64 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-[6-(1,1-difluoroethyl)pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(1S,3S)-3-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-1-propan-2-ylcyclopentyl]methanone is sourced from PubChem (CID 123147911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).