(7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C25H25ClF3IN6O3 — CID 178104647

IUPAC(7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@@H]([C@@H]1CCCN1C(=O)C(F)(F)F)n1nc(I)c2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21
InChIInChI=1S/C25H25ClF3IN6O3/c1-12(14-7-5-11-35(14)23(38)25(27,28)29)36-22-16(20(30)33-36)19(26)31-21(32-22)17-13-6-4-10-24(18(13)39-34-17)9-3-2-8-15(24)37/h12,14H,2-11H2,1H3/t12-,14-,24+/m0/s1
InChIKeyBULHTTQZEPXVJQ-XRZQFLCQSA-N
MW676.86 g/mol
LogP5.57
Rot. Bonds3

About (7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 178104647) has the molecular formula C25H25ClF3IN6O3 and a molecular weight of 676.86 g/mol. Its IUPAC name is (7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID178104647
Molecular FormulaC25H25ClF3IN6O3
Molecular Weight676.86 g/mol
Exact Mass676.07
IUPAC Name(7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESC[C@@H]([C@@H]1CCCN1C(=O)C(F)(F)F)n1nc(I)c2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21
InChIInChI=1S/C25H25ClF3IN6O3/c1-12(14-7-5-11-35(14)23(38)25(27,28)29)36-22-16(20(30)33-36)19(26)31-21(32-22)17-13-6-4-10-24(18(13)39-34-17)9-3-2-8-15(24)37/h12,14H,2-11H2,1H3/t12-,14-,24+/m0/s1
InChIKeyBULHTTQZEPXVJQ-XRZQFLCQSA-N
XLogP5.57
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 178104647) is (7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is C[C@@H]([C@@H]1CCCN1C(=O)C(F)(F)F)n1nc(I)c2c(Cl)nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc21.
What is the InChIKey of (7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is BULHTTQZEPXVJQ-XRZQFLCQSA-N. The full InChI is InChI=1S/C25H25ClF3IN6O3/c1-12(14-7-5-11-35(14)23(38)25(27,28)29)36-22-16(20(30)33-36)19(26)31-21(32-22)17-13-6-4-10-24(18(13)39-34-17)9-3-2-8-15(24)37/h12,14H,2-11H2,1H3/t12-,14-,24+/m0/s1.
What are the key properties of (7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 676.86 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-[4-chloro-3-iodo-1-[(1S)-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 178104647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).