benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

C28H26F3N7O2 — CID 25020091

IUPACbenzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H26F3N7O2/c1-17(19-7-9-38(10-8-19)27(39)40-16-18-5-3-2-4-6-18)36-26-35-13-20(12-32)24(37-26)23-15-34-25-22(23)11-21(14-33-25)28(29,30)31/h2-6,11,13-15,17,19H,7-10,16H2,1H3,(H,33,34)(H,35,36,37)
InChIKeyMFOGJVNXMBBYKN-UHFFFAOYSA-N
MW549.56 g/mol
LogP5.76
Rot. Bonds6

About benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 25020091) has the molecular formula C28H26F3N7O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID25020091
Molecular FormulaC28H26F3N7O2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Namebenzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H26F3N7O2/c1-17(19-7-9-38(10-8-19)27(39)40-16-18-5-3-2-4-6-18)36-26-35-13-20(12-32)24(37-26)23-15-34-25-22(23)11-21(14-33-25)28(29,30)31/h2-6,11,13-15,17,19H,7-10,16H2,1H3,(H,33,34)(H,35,36,37)
InChIKeyMFOGJVNXMBBYKN-UHFFFAOYSA-N
XLogP5.76
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-3-[2-[[(1R)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 155513757
US9999619, Example 393
CID 53379455
US9999619, Example 394
CID 53379456
US9999619, Example 395
CID 53379567
benzyl 3-(7H-imidazo[1,5-c]pyrrolo[3,2-e]pyrimidin-1-yl)piperidine-1-carboxylate
CID 70983629
Benzyl 4-(7H-imidazo[1,5-c]pyrrolo[3,2-e]pyrimidin-1-yl)piperidine-1-carboxylate
CID 71264006
3-[4-(2-pyrimidin-4-ylmorpholin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 89914469
N-(3-fluorophenyl)-4-(12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 162362138
benzyl N-[3-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
CID 86300786
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 90114659
N-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90114672
N-[(1S)-1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-dimethyl-4-[6-(6-methyl-3-pyridyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
CID 90115510

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 25020091) is benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is MFOGJVNXMBBYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O2/c1-17(19-7-9-38(10-8-19)27(39)40-16-18-5-3-2-4-6-18)36-26-35-13-20(12-32)24(37-26)23-15-34-25-22(23)11-21(14-33-25)28(29,30)31/h2-6,11,13-15,17,19H,7-10,16H2,1H3,(H,33,34)(H,35,36,37).
What are the key properties of benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 549.56 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 25020091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).