2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C24H25F3N8O — CID 59414470

IUPAC2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@H]2CCN2)CC1
InChIInChI=1S/C24H25F3N8O/c1-13(14-3-6-35(7-4-14)22(36)19-2-5-29-19)33-23-32-10-15(9-28)20(34-23)18-12-31-21-17(18)8-16(11-30-21)24(25,26)27/h8,10-14,19,29H,2-7H2,1H3,(H,30,31)(H,32,33,34)/t13-,19-/m1/s1
InChIKeyWDNHJXLPTQLEAQ-BFUOFWGJSA-N
MW498.51 g/mol
LogP3.31
Rot. Bonds5

About 2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 59414470) has the molecular formula C24H25F3N8O and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID59414470
Molecular FormulaC24H25F3N8O
Molecular Weight498.51 g/mol
Exact Mass498.21
IUPAC Name2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESC[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@H]2CCN2)CC1
InChIInChI=1S/C24H25F3N8O/c1-13(14-3-6-35(7-4-14)22(36)19-2-5-29-19)33-23-32-10-15(9-28)20(34-23)18-12-31-21-17(18)8-16(11-30-21)24(25,26)27/h8,10-14,19,29H,2-7H2,1H3,(H,30,31)(H,32,33,34)/t13-,19-/m1/s1
InChIKeyWDNHJXLPTQLEAQ-BFUOFWGJSA-N
XLogP3.31
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

VX 509
CID 59422203
3-[4-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]-1-[1-[[2-(trifluoromethyl)-4-pyrimidinyl]carbonyl]-4-piperidinyl]-3-azetidineacetonitrile
CID 67391950
1-[4-[4-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 164620868
4-Piperidinecarboxamide, 4-amino-1-(7h-pyrrolo[2,3-d]pyrimidin-4-yl)-n-[[4-(trifluoromethyl)phenyl]methyl]-
CID 45141815
4-Amino-N-(2,4-difluorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45142023
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(3-(trifluoromethyl)phenylamino)acetamide
CID 51000855
N-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)-2-(3-isopropylphenylamino)acetamide
CID 51001089
4-amino-N-(1-phenylethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 57750329
4-amino-N-[1-(4-fluorophenyl)ethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 57750418
10,14-Dimethyl-9-oxo-3-(trifluoromethyl)-4,5,10,13,14,19,21-heptazapentacyclo[15.5.2.12,5.012,16.020,23]pentacosa-1(22),2(25),3,12,15,17(24),18,20(23)-octaene-15-carbonitrile
CID 166633407
US9593097, Example 448
CID 121409232
US10399987, Example 5
CID 126537449

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 59414470) is 2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is C[C@@H](Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)C1CCN(C(=O)[C@H]2CCN2)CC1.
What is the InChIKey of 2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is WDNHJXLPTQLEAQ-BFUOFWGJSA-N. The full InChI is InChI=1S/C24H25F3N8O/c1-13(14-3-6-35(7-4-14)22(36)19-2-5-29-19)33-23-32-10-15(9-28)20(34-23)18-12-31-21-17(18)8-16(11-30-21)24(25,26)27/h8,10-14,19,29H,2-7H2,1H3,(H,30,31)(H,32,33,34)/t13-,19-/m1/s1.
What are the key properties of 2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 498.51 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[1-[(2R)-azetidine-2-carbonyl]piperidin-4-yl]ethyl]amino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 59414470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).