1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine

C20H19F3N8 — CID 88536494

IUPAC1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine
SMILESN#CN/C(=N\C1CCCN(c2ncnc3[nH]ccc23)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N8/c21-20(22,23)13-3-1-4-14(9-13)29-19(26-11-24)30-15-5-2-8-31(10-15)18-16-6-7-25-17(16)27-12-28-18/h1,3-4,6-7,9,12,15H,2,5,8,10H2,(H,25,27,28)(H2,26,29,30)
InChIKeyHDSNMOBIWCMCBK-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.48
Rot. Bonds3

About 1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine

1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 88536494) has the molecular formula C20H19F3N8 and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID88536494
Molecular FormulaC20H19F3N8
Molecular Weight428.42 g/mol
Exact Mass428.17
IUPAC Name1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine
SMILESN#CN/C(=N\C1CCCN(c2ncnc3[nH]ccc23)C1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N8/c21-20(22,23)13-3-1-4-14(9-13)29-19(26-11-24)30-15-5-2-8-31(10-15)18-16-6-7-25-17(16)27-12-28-18/h1,3-4,6-7,9,12,15H,2,5,8,10H2,(H,25,27,28)(H2,26,29,30)
InChIKeyHDSNMOBIWCMCBK-UHFFFAOYSA-N
XLogP3.48
TPSA105.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 124564664
N'-(3-tert-butylphenyl)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]ethane-1,2-diamine
CID 123650450
4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 141194031
1-(3-tert-butylanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 159412102
1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 122432269
2-[2-fluoro-5-(trifluoromethyl)anilino]-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001508
(2S)-2-amino-2-phenyl-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide
CID 51000857
2,6-dichloro-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]benzamide
CID 51000696
1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 56837029
N-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]benzamide
CID 51000607
N-[3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]pyrimidin-2-amine
CID 129395833
1-benzyl-3-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]urea
CID 67986384

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine (CID 88536494) is 1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine is N#CN/C(=N\C1CCCN(c2ncnc3[nH]ccc23)C1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is HDSNMOBIWCMCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8/c21-20(22,23)13-3-1-4-14(9-13)29-19(26-11-24)30-15-5-2-8-31(10-15)18-16-6-7-25-17(16)27-12-28-18/h1,3-4,6-7,9,12,15H,2,5,8,10H2,(H,25,27,28)(H2,26,29,30).
What are the key properties of 1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine?
1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 428.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 88536494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).