3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)

C28H24F8N8O4 — CID 87167843

IUPAC3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#CCC(C1CCN(c2ccc3c(n2)C(F)(F)CC3)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F2N8.2C2HF3O2/c25-24(26)7-3-15-1-2-20(32-22(15)24)33-10-6-16(12-33)19(4-8-27)34-13-17(11-31-34)21-18-5-9-28-23(18)30-14-29-21;2*3-2(4,5)1(6)7/h1-2,5,9,11,13-14,16,19H,3-4,6-7,10,12H2,(H,28,29,30);2*(H,6,7)
InChIKeyLBVONMMKCNMYCV-UHFFFAOYSA-N
MW688.54 g/mol
LogP5.50
Rot. Bonds5

About 3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)

3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87167843) has the molecular formula C28H24F8N8O4 and a molecular weight of 688.54 g/mol. Its IUPAC name is 3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID87167843
Molecular FormulaC28H24F8N8O4
Molecular Weight688.54 g/mol
Exact Mass688.18
IUPAC Name3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#CCC(C1CCN(c2ccc3c(n2)C(F)(F)CC3)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22F2N8.2C2HF3O2/c25-24(26)7-3-15-1-2-20(32-22(15)24)33-10-6-16(12-33)19(4-8-27)34-13-17(11-31-34)21-18-5-9-28-23(18)30-14-29-21;2*3-2(4,5)1(6)7/h1-2,5,9,11,13-14,16,19H,3-4,6-7,10,12H2,(H,28,29,30);2*(H,6,7)
InChIKeyLBVONMMKCNMYCV-UHFFFAOYSA-N
XLogP5.50
TPSA173.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.54
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) 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 3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) (CID 87167843) is 3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) is N#CCC(C1CCN(c2ccc3c(n2)C(F)(F)CC3)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LBVONMMKCNMYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N8.2C2HF3O2/c25-24(26)7-3-15-1-2-20(32-22(15)24)33-10-6-16(12-33)19(4-8-27)34-13-17(11-31-34)21-18-5-9-28-23(18)30-14-29-21;2*3-2(4,5)1(6)7/h1-2,5,9,11,13-14,16,19H,3-4,6-7,10,12H2,(H,28,29,30);2*(H,6,7).
What are the key properties of 3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid)?
3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 688.54 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(7,7-difluoro-5,6-dihydrocyclopenta[b]pyridin-2-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87167843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).