2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one — IUPAC name, SMILES, InChIKey & properties

Name: 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one

2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one (PubChem CID 165042858) has the molecular formula C45H62ClF6N13O4Si2 and a molecular weight of 1054.69 g/mol. Its IUPAC name is 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one.

Molecular Properties

Compound Name	2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one
PubChem CID	165042858
Molecular Formula	C45H62ClF6N13O4Si2
Molecular Weight	1054.69 g/mol
Exact Mass	1053.42
IUPAC Name	2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one
SMILES	C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.C[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(C(=O)CCCC(F)(F)F)c4C3)ncnc21.O=C(NCCC(F)(F)F)c1n[nH]c2c1CNCC2
InChI	InChI=1S/C23H31F3N6O2Si.C12H18ClN3OSi.C10H13F3N4O/c1-35(2,3)12-11-34-15-32-9-6-16-21(27-14-28-22(16)32)31-10-7-18-17(13-31)20(30-29-18)19(33)5-4-8-23(24,25)26;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;11-10(12,13)2-4-15-9(18)8-6-5-14-3-1-7(6)16-17-8/h6,9,14H,4-5,7-8,10-13,15H2,1-3H3,(H,29,30);4-5,8H,6-7,9H2,1-3H3;14H,1-5H2,(H,15,18)(H,16,17)
InChIKey	OKKHXGJOYWCXBF-UHFFFAOYSA-N
XLogP	9.08
TPSA	198.68 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	18
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.69
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?

The IUPAC name of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one (CID 165042858) is 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one.

What is the SMILES notation for 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?

The canonical SMILES for 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one is C[Si](C)(C)CCOCn1ccc2c(Cl)ncnc21.C[Si](C)(C)CCOCn1ccc2c(N3CCc4[nH]nc(C(=O)CCCC(F)(F)F)c4C3)ncnc21.O=C(NCCC(F)(F)F)c1n[nH]c2c1CNCC2.

What is the InChIKey of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?

The InChIKey is OKKHXGJOYWCXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N6O2Si.C12H18ClN3OSi.C10H13F3N4O/c1-35(2,3)12-11-34-15-32-9-6-16-21(27-14-28-22(16)32)31-10-7-18-17(13-31)20(30-29-18)19(33)5-4-8-23(24,25)26;1-18(2,3)7-6-17-9-16-5-4-10-11(13)14-8-15-12(10)16;11-10(12,13)2-4-15-9(18)8-6-5-14-3-1-7(6)16-17-8/h6,9,14H,4-5,7-8,10-13,15H2,1-3H3,(H,29,30);4-5,8H,6-7,9H2,1-3H3;14H,1-5H2,(H,15,18)(H,16,17).

What are the key properties of 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one?

Where does this data come from?

All data for 2-[(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane;N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]pentan-1-one is sourced from PubChem (CID 165042858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).