N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide

C20H21F3N6O — CID 124564664

IUPACN-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N[C@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)13-3-1-4-14(9-13)25-10-17(30)28-15-5-2-8-29(11-15)19-16-6-7-24-18(16)26-12-27-19/h1,3-4,6-7,9,12,15,25H,2,5,8,10-11H2,(H,28,30)(H,24,26,27)/t15-/m0/s1
InChIKeyIRTYERGYQXEEST-HNNXBMFYSA-N
MW418.42 g/mol
LogP3.17
Rot. Bonds5

About N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide

N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide (PubChem CID 124564664) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
PubChem CID124564664
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC NameN-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
SMILESO=C(CNc1cccc(C(F)(F)F)c1)N[C@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C20H21F3N6O/c21-20(22,23)13-3-1-4-14(9-13)25-10-17(30)28-15-5-2-8-29(11-15)19-16-6-7-24-18(16)26-12-27-19/h1,3-4,6-7,9,12,15,25H,2,5,8,10-11H2,(H,28,30)(H,24,26,27)/t15-/m0/s1
InChIKeyIRTYERGYQXEEST-HNNXBMFYSA-N
XLogP3.17
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001508
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-(3-sulfamoylanilino)acetamide
CID 124564707
2-(3,5-difluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001507
N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine
CID 123650450
1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159412102
2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697
2-(7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-2-ylamino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 123895017
2-(2,3-dichloroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51000928
2-(5-chloro-2-fluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001249
2-(2-chloroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564702
2-[(2,2-difluoro-1,3-benzodioxol-4-yl)amino]-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564746
1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine
CID 88536494

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide?
The IUPAC name of N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide (CID 124564664) is N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide.
What is the SMILES notation for N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide?
The canonical SMILES for N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide is O=C(CNc1cccc(C(F)(F)F)c1)N[C@H]1CCCN(c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide?
The InChIKey is IRTYERGYQXEEST-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c21-20(22,23)13-3-1-4-14(9-13)25-10-17(30)28-15-5-2-8-29(11-15)19-16-6-7-24-18(16)26-12-27-19/h1,3-4,6-7,9,12,15,25H,2,5,8,10-11H2,(H,28,30)(H,24,26,27)/t15-/m0/s1.
What are the key properties of N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide?
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide has a molecular weight of 418.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide is sourced from PubChem (CID 124564664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).