2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C25H22F4N8 — CID 25020327

IUPAC2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCC(F)CC2)nc1
InChIInChI=1S/C25H22F4N8/c1-14(15-2-3-21(31-10-15)37-6-4-18(26)5-7-37)35-24-34-11-16(9-30)22(36-24)20-13-33-23-19(20)8-17(12-32-23)25(27,28)29/h2-3,8,10-14,18H,4-7H2,1H3,(H,32,33)(H,34,35,36)
InChIKeyDLQBOKXZYTZSKV-UHFFFAOYSA-N
MW510.50 g/mol
LogP5.42
Rot. Bonds5

About 2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 25020327) has the molecular formula C25H22F4N8 and a molecular weight of 510.50 g/mol. Its IUPAC name is 2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID25020327
Molecular FormulaC25H22F4N8
Molecular Weight510.50 g/mol
Exact Mass510.19
IUPAC Name2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCC(F)CC2)nc1
InChIInChI=1S/C25H22F4N8/c1-14(15-2-3-21(31-10-15)37-6-4-18(26)5-7-37)35-24-34-11-16(9-30)22(36-24)20-13-33-23-19(20)8-17(12-32-23)25(27,28)29/h2-3,8,10-14,18H,4-7H2,1H3,(H,32,33)(H,34,35,36)
InChIKeyDLQBOKXZYTZSKV-UHFFFAOYSA-N
XLogP5.42
TPSA106.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 25020327) is 2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(N2CCC(F)CC2)nc1.
What is the InChIKey of 2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is DLQBOKXZYTZSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N8/c1-14(15-2-3-21(31-10-15)37-6-4-18(26)5-7-37)35-24-34-11-16(9-30)22(36-24)20-13-33-23-19(20)8-17(12-32-23)25(27,28)29/h2-3,8,10-14,18H,4-7H2,1H3,(H,32,33)(H,34,35,36).
What are the key properties of 2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 510.50 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(4-fluoropiperidin-1-yl)-3-pyridinyl]ethylamino]-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 25020327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).