2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C23H26FN7O — CID 172765624

IUPAC2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@H]5C[C@H](F)[C@@H](C4)N5)nn3)c(O)c2)cn1
InChIInChI=1S/C23H26FN7O/c1-30-12-14(10-26-30)13-2-5-18(21(32)6-13)23-25-11-22(28-29-23)31(16-3-4-16)17-7-15-8-19(24)20(9-17)27-15/h2,5-6,10-12,15-17,19-20,27,32H,3-4,7-9H2,1H3/t15-,17+,19-,20+/m0/s1
InChIKeyMGQMLZRPDYJUHX-MFHCWRBVSA-N
MW435.51 g/mol
LogP2.84
Rot. Bonds5

About 2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 172765624) has the molecular formula C23H26FN7O and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID172765624
Molecular FormulaC23H26FN7O
Molecular Weight435.51 g/mol
Exact Mass435.22
IUPAC Name2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@H]5C[C@H](F)[C@@H](C4)N5)nn3)c(O)c2)cn1
InChIInChI=1S/C23H26FN7O/c1-30-12-14(10-26-30)13-2-5-18(21(32)6-13)23-25-11-22(28-29-23)31(16-3-4-16)17-7-15-8-19(24)20(9-17)27-15/h2,5-6,10-12,15-17,19-20,27,32H,3-4,7-9H2,1H3/t15-,17+,19-,20+/m0/s1
InChIKeyMGQMLZRPDYJUHX-MFHCWRBVSA-N
XLogP2.84
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

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Related Compounds

4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 166581090
2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 166580716
2-[6-[cyclopropyl-[(1R,3S,5S)-2,2-difluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 172862221
2-[6-[[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 166580224
4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
CID 166581143
2-[3-[cyclopropyl-[(1R,3R,5R,6R)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167319326
2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 167368094
5-[4-[6-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 167301800
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methylsulfanyl-4-pyridinyl)phenol
CID 166581169
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol
CID 167302063
2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol
CID 166580930
4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
CID 167302071

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 172765624) is 2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@H]5C[C@H](F)[C@@H](C4)N5)nn3)c(O)c2)cn1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is MGQMLZRPDYJUHX-MFHCWRBVSA-N. The full InChI is InChI=1S/C23H26FN7O/c1-30-12-14(10-26-30)13-2-5-18(21(32)6-13)23-25-11-22(28-29-23)31(16-3-4-16)17-7-15-8-19(24)20(9-17)27-15/h2,5-6,10-12,15-17,19-20,27,32H,3-4,7-9H2,1H3/t15-,17+,19-,20+/m0/s1.
What are the key properties of 2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 435.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 172765624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).