2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate

C43H45F5N6O3 — CID 139534551

IUPAC2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate
SMILESCc1c(NC(=O)c2ccc(C(C)(C)OC(=O)C(F)(F)F)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCCN4CCC5(CCNCC5)CC4)cc3)cc12
InChIInChI=1S/C43H45F5N6O3/c1-26-32(22-30(44)23-35(26)53-39(55)31-11-10-29(21-34(31)45)41(2,3)57-40(56)43(46,47)48)37-33-24-36(52-38(33)51-25-50-37)28-8-6-27(7-9-28)5-4-18-54-19-14-42(15-20-54)12-16-49-17-13-42/h6-11,21-25,49H,4-5,12-20H2,1-3H3,(H,53,55)(H,50,51,52)
InChIKeyTTXHBJXNNDPCBE-UHFFFAOYSA-N
MW788.86 g/mol
LogP8.87
Rot. Bonds10

About 2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate

2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate (PubChem CID 139534551) has the molecular formula C43H45F5N6O3 and a molecular weight of 788.86 g/mol. Its IUPAC name is 2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate
PubChem CID139534551
Molecular FormulaC43H45F5N6O3
Molecular Weight788.86 g/mol
Exact Mass788.35
IUPAC Name2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate
SMILESCc1c(NC(=O)c2ccc(C(C)(C)OC(=O)C(F)(F)F)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCCN4CCC5(CCNCC5)CC4)cc3)cc12
InChIInChI=1S/C43H45F5N6O3/c1-26-32(22-30(44)23-35(26)53-39(55)31-11-10-29(21-34(31)45)41(2,3)57-40(56)43(46,47)48)37-33-24-36(52-38(33)51-25-50-37)28-8-6-27(7-9-28)5-4-18-54-19-14-42(15-20-54)12-16-49-17-13-42/h6-11,21-25,49H,4-5,12-20H2,1-3H3,(H,53,55)(H,50,51,52)
InChIKeyTTXHBJXNNDPCBE-UHFFFAOYSA-N
XLogP8.87
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.86
LogP ≤ 58.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

9-[2-[4-[4-[5-fluoro-3-[[2-fluoro-4-(2-hydroxypropan-2-yl)benzoyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 139534560
2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
CID 139534496
2-fluoro-N-[5-fluoro-2-methyl-3-[6-[4-[[1-(2-piperazin-1-ylethyl)piperidin-4-yl]oxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
CID 155674641
N-[3-[6-[4-[[4-(2-aminoethyl)piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide;hydrochloride
CID 175772214
(3R,4S)-N-[3-[6-[4-[2-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide;hydrochloride
CID 155674600
2-[4-[[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]acetate
CID 165116479
N-[3-[6-[4-[[4-[6-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxyphenyl]-6-oxohexyl]piperazin-1-yl]methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
CID 159699871
N-[3-[6-[4-[3-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]piperazin-1-yl]ethylamino]propoxymethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-(2-hydroxypropan-2-yl)benzamide
CID 139534569
N-[5-fluoro-2-methyl-3-[6-[4-[2-(4-piperidin-4-yloxypiperidin-1-yl)ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 162460631
CID 174353163
CID 174353163
N-[3-[6-[4-[2-[3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]-3,9-diazaspiro[5.5]undecan-9-yl]ethyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]-2-fluoro-4-propan-2-ylbenzamide
CID 174165367
tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166708786

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate (CID 139534551) is 2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate is Cc1c(NC(=O)c2ccc(C(C)(C)OC(=O)C(F)(F)F)cc2F)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CCCN4CCC5(CCNCC5)CC4)cc3)cc12.
What is the InChIKey of 2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate?
The InChIKey is TTXHBJXNNDPCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F5N6O3/c1-26-32(22-30(44)23-35(26)53-39(55)31-11-10-29(21-34(31)45)41(2,3)57-40(56)43(46,47)48)37-33-24-36(52-38(33)51-25-50-37)28-8-6-27(7-9-28)5-4-18-54-19-14-42(15-20-54)12-16-49-17-13-42/h6-11,21-25,49H,4-5,12-20H2,1-3H3,(H,53,55)(H,50,51,52).
What are the key properties of 2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate?
2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate has a molecular weight of 788.86 g/mol, XLogP of 8.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[6-[4-[3-(3,9-diazaspiro[5.5]undecan-3-yl)propyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-fluoro-2-methylphenyl]carbamoyl]-3-fluorophenyl]propan-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 139534551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).