4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride

C32H38ClF3N6O3 — CID 118047289

IUPAC4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
SMILESCN1CCC[C@H]1C(=O)N1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4CC3CCCO3)cc2C(F)(F)F)CC1.Cl
InChIInChI=1S/C32H37F3N6O3.ClH/c1-39-12-2-5-26(39)31(42)40-13-8-21(9-14-40)11-17-44-27-7-6-22(18-25(27)32(33,34)35)29-24-10-15-41(20-23-4-3-16-43-23)30(24)38-28(19-36)37-29;/h6-7,10,15,18,21,23,26H,2-5,8-9,11-14,16-17,20H2,1H3;1H/t23?,26-;/m0./s1
InChIKeyINHOQUAXBPEDHS-CFZVQCPSSA-N
MW647.14 g/mol
LogP5.69
Rot. Bonds8

About 4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride

4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride (PubChem CID 118047289) has the molecular formula C32H38ClF3N6O3 and a molecular weight of 647.14 g/mol. Its IUPAC name is 4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
PubChem CID118047289
Molecular FormulaC32H38ClF3N6O3
Molecular Weight647.14 g/mol
Exact Mass646.26
IUPAC Name4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
SMILESCN1CCC[C@H]1C(=O)N1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4CC3CCCO3)cc2C(F)(F)F)CC1.Cl
InChIInChI=1S/C32H37F3N6O3.ClH/c1-39-12-2-5-26(39)31(42)40-13-8-21(9-14-40)11-17-44-27-7-6-22(18-25(27)32(33,34)35)29-24-10-15-41(20-23-4-3-16-43-23)30(24)38-28(19-36)37-29;/h6-7,10,15,18,21,23,26H,2-5,8-9,11-14,16-17,20H2,1H3;1H/t23?,26-;/m0./s1
InChIKeyINHOQUAXBPEDHS-CFZVQCPSSA-N
XLogP5.69
TPSA96.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.14
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride?
The IUPAC name of 4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride (CID 118047289) is 4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride?
The canonical SMILES for 4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride is CN1CCC[C@H]1C(=O)N1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4CC3CCCO3)cc2C(F)(F)F)CC1.Cl.
What is the InChIKey of 4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride?
The InChIKey is INHOQUAXBPEDHS-CFZVQCPSSA-N. The full InChI is InChI=1S/C32H37F3N6O3.ClH/c1-39-12-2-5-26(39)31(42)40-13-8-21(9-14-40)11-17-44-27-7-6-22(18-25(27)32(33,34)35)29-24-10-15-41(20-23-4-3-16-43-23)30(24)38-28(19-36)37-29;/h6-7,10,15,18,21,23,26H,2-5,8-9,11-14,16-17,20H2,1H3;1H/t23?,26-;/m0./s1.
What are the key properties of 4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride?
4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride has a molecular weight of 647.14 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-3-(trifluoromethyl)phenyl]-7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 118047289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).