3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol

C16H21ClF2N6OS — CID 163274742

IUPAC3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CC(F)(F)CO)SN)C4)C3)c12
InChIInChI=1S/C16H21ClF2N6OS/c1-10-2-12(17)25-13(10)14(21-9-22-25)23-5-15(6-23)3-11(4-15)24(27-20)7-16(18,19)8-26/h2,9,11,26H,3-8,20H2,1H3
InChIKeyBDPRNOVVWIHUMB-UHFFFAOYSA-N
MW418.90 g/mol
LogP2.11
Rot. Bonds6

About 3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol

3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol (PubChem CID 163274742) has the molecular formula C16H21ClF2N6OS and a molecular weight of 418.90 g/mol. Its IUPAC name is 3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol.

Molecular Properties

Compound Name3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol
PubChem CID163274742
Molecular FormulaC16H21ClF2N6OS
Molecular Weight418.90 g/mol
Exact Mass418.12
IUPAC Name3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol
SMILESCc1cc(Cl)n2ncnc(N3CC4(CC(N(CC(F)(F)CO)SN)C4)C3)c12
InChIInChI=1S/C16H21ClF2N6OS/c1-10-2-12(17)25-13(10)14(21-9-22-25)23-5-15(6-23)3-11(4-15)24(27-20)7-16(18,19)8-26/h2,9,11,26H,3-8,20H2,1H3
InChIKeyBDPRNOVVWIHUMB-UHFFFAOYSA-N
XLogP2.11
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol?
The IUPAC name of 3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol (CID 163274742) is 3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol.
What is the SMILES notation for 3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol?
The canonical SMILES for 3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol is Cc1cc(Cl)n2ncnc(N3CC4(CC(N(CC(F)(F)CO)SN)C4)C3)c12.
What is the InChIKey of 3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol?
The InChIKey is BDPRNOVVWIHUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF2N6OS/c1-10-2-12(17)25-13(10)14(21-9-22-25)23-5-15(6-23)3-11(4-15)24(27-20)7-16(18,19)8-26/h2,9,11,26H,3-8,20H2,1H3.
What are the key properties of 3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol?
3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol has a molecular weight of 418.90 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[aminosulfanyl-[2-(7-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]amino]-2,2-difluoropropan-1-ol is sourced from PubChem (CID 163274742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).