benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride

C42H44Cl2F4N10O4 — CID 158138810

About benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride

benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride (PubChem CID 158138810) has the molecular formula C42H44Cl2F4N10O4 and a molecular weight of 899.78 g/mol. Its IUPAC name is benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride.

Molecular Properties

• Compound Name: benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
• PubChem CID: 158138810
• Molecular Formula: C42H44Cl2F4N10O4
• Molecular Weight: 899.78 g/mol
• Exact Mass: 898.29
• IUPAC Name: benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride
• SMILES: Cl.Clc1ncnc2[nH]ccc12.O=C(OCc1ccccc1)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2.O=C(OCc1ccccc1)N1CC(F)(F)C12CCCNC2
• InChI: InChI=1S/C21H21F2N5O2.C15H18F2N2O2.C6H4ClN3.ClH/c22-21(23)13-28(19(29)30-11-15-5-2-1-3-6-15)20(21)8-4-10-27(12-20)18-16-7-9-24-17(16)25-14-26-18;16-15(17)11-19(14(15)7-4-8-18-10-14)13(20)21-9-12-5-2-1-3-6-12;7-5-4-1-2-8-6(4)10-3-9-5;/h1-3,5-7,9,14H,4,8,10-13H2,(H,24,25,26);1-3,5-6,18H,4,7-11H2;1-3H,(H,8,9,10);1H
• InChIKey: TXVNWGLQIGIAND-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 157.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.78
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride?

The IUPAC name of benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride (CID 158138810) is benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride.

What is the SMILES notation for benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride?

The canonical SMILES for benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride is Cl.Clc1ncnc2[nH]ccc12.O=C(OCc1ccccc1)N1CC(F)(F)C12CCCN(c1ncnc3[nH]ccc13)C2.O=C(OCc1ccccc1)N1CC(F)(F)C12CCCNC2.

What is the InChIKey of benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride?

The InChIKey is TXVNWGLQIGIAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O2.C15H18F2N2O2.C6H4ClN3.ClH/c22-21(23)13-28(19(29)30-11-15-5-2-1-3-6-15)20(21)8-4-10-27(12-20)18-16-7-9-24-17(16)25-14-26-18;16-15(17)11-19(14(15)7-4-8-18-10-14)13(20)21-9-12-5-2-1-3-6-12;7-5-4-1-2-8-6(4)10-3-9-5;/h1-3,5-7,9,14H,4,8,10-13H2,(H,24,25,26);1-3,5-6,18H,4,7-11H2;1-3H,(H,8,9,10);1H.

What are the key properties of benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride?

benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride has a molecular weight of 899.78 g/mol, XLogP of 8.01, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3,3-difluoro-1,8-diazaspiro[3.5]nonane-1-carboxylate;benzyl 3,3-difluoro-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonane-1-carboxylate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;hydrochloride is sourced from PubChem (CID 158138810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).