4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C26H25F4N9 — CID 86268400

IUPAC4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@@H](c4nc(-c5ccnc(C(F)(F)F)c5)cn4CCN4CCC4)[C@@H](F)C3)c12
InChIInChI=1S/C26H25F4N9/c27-19-13-38(25-22-17(11-31)12-33-23(22)34-15-35-25)7-3-18(19)24-36-20(14-39(24)9-8-37-5-1-6-37)16-2-4-32-21(10-16)26(28,29)30/h2,4,10,12,14-15,18-19H,1,3,5-9,13H2,(H,33,34,35)/t18-,19+/m1/s1
InChIKeyAVMOOTKRYPDMNB-MOPGFXCFSA-N
MW539.54 g/mol
LogP4.14
Rot. Bonds6

About 4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 86268400) has the molecular formula C26H25F4N9 and a molecular weight of 539.54 g/mol. Its IUPAC name is 4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID86268400
Molecular FormulaC26H25F4N9
Molecular Weight539.54 g/mol
Exact Mass539.22
IUPAC Name4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2ncnc(N3CC[C@@H](c4nc(-c5ccnc(C(F)(F)F)c5)cn4CCN4CCC4)[C@@H](F)C3)c12
InChIInChI=1S/C26H25F4N9/c27-19-13-38(25-22-17(11-31)12-33-23(22)34-15-35-25)7-3-18(19)24-36-20(14-39(24)9-8-37-5-1-6-37)16-2-4-32-21(10-16)26(28,29)30/h2,4,10,12,14-15,18-19H,1,3,5-9,13H2,(H,33,34,35)/t18-,19+/m1/s1
InChIKeyAVMOOTKRYPDMNB-MOPGFXCFSA-N
XLogP4.14
TPSA102.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]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 4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 86268400) is 4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2ncnc(N3CC[C@@H](c4nc(-c5ccnc(C(F)(F)F)c5)cn4CCN4CCC4)[C@@H](F)C3)c12.
What is the InChIKey of 4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is AVMOOTKRYPDMNB-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H25F4N9/c27-19-13-38(25-22-17(11-31)12-33-23(22)34-15-35-25)7-3-18(19)24-36-20(14-39(24)9-8-37-5-1-6-37)16-2-4-32-21(10-16)26(28,29)30/h2,4,10,12,14-15,18-19H,1,3,5-9,13H2,(H,33,34,35)/t18-,19+/m1/s1.
What are the key properties of 4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 539.54 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-4-[1-[2-(azetidin-1-yl)ethyl]-4-[2-(trifluoromethyl)-4-pyridinyl]imidazol-2-yl]-3-fluoropiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 86268400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).