2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol

C24H30FN9O — CID 166580707

IUPAC2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
SMILESCn1nnc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C24H30FN9O/c1-23-9-4-10-24(2,31-23)20(25)17(12-23)34(15-6-7-15)19-13-26-22(28-27-19)16-8-5-14(11-18(16)35)21-29-32-33(3)30-21/h5,8,11,13,15,17,20,31,35H,4,6-7,9-10,12H2,1-3H3/t17-,20-,23-,24+/m1/s1
InChIKeyIHTQSQSLFJSLRA-POWYHZRHSA-N
MW479.56 g/mol
LogP2.80
Rot. Bonds5

About 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol

2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol (PubChem CID 166580707) has the molecular formula C24H30FN9O and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
PubChem CID166580707
Molecular FormulaC24H30FN9O
Molecular Weight479.56 g/mol
Exact Mass479.26
IUPAC Name2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
SMILESCn1nnc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C24H30FN9O/c1-23-9-4-10-24(2,31-23)20(25)17(12-23)34(15-6-7-15)19-13-26-22(28-27-19)16-8-5-14(11-18(16)35)21-29-32-33(3)30-21/h5,8,11,13,15,17,20,31,35H,4,6-7,9-10,12H2,1-3H3/t17-,20-,23-,24+/m1/s1
InChIKeyIHTQSQSLFJSLRA-POWYHZRHSA-N
XLogP2.80
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol (CID 166580707) is 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol is Cn1nnc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
The InChIKey is IHTQSQSLFJSLRA-POWYHZRHSA-N. The full InChI is InChI=1S/C24H30FN9O/c1-23-9-4-10-24(2,31-23)20(25)17(12-23)34(15-6-7-15)19-13-26-22(28-27-19)16-8-5-14(11-18(16)35)21-29-32-33(3)30-21/h5,8,11,13,15,17,20,31,35H,4,6-7,9-10,12H2,1-3H3/t17-,20-,23-,24+/m1/s1.
What are the key properties of 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol?
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol has a molecular weight of 479.56 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol is sourced from PubChem (CID 166580707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).