2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol

C27H28FN7O2 — CID 167057797

IUPAC2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol
SMILESCOCCC(C)(O)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12
InChIInChI=1S/C27H28FN7O2/c1-27(36,9-10-37-2)21-15-30-35-25(21)33-24(16-11-17(28)14-29-13-16)34-26(35)31-18-7-8-23-20(12-18)19-5-3-4-6-22(19)32-23/h3-6,11,13-15,18,32,36H,7-10,12H2,1-2H3,(H,31,33,34)/t18-,27?/m1/s1
InChIKeyBQIYCPLMWMPMQN-XZATXCMXSA-N
MW501.57 g/mol
LogP4.02
Rot. Bonds7

About 2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol

2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol (PubChem CID 167057797) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol.

Molecular Properties

Compound Name2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol
PubChem CID167057797
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol
SMILESCOCCC(C)(O)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12
InChIInChI=1S/C27H28FN7O2/c1-27(36,9-10-37-2)21-15-30-35-25(21)33-24(16-11-17(28)14-29-13-16)34-26(35)31-18-7-8-23-20(12-18)19-5-3-4-6-22(19)32-23/h3-6,11,13-15,18,32,36H,7-10,12H2,1-2H3,(H,31,33,34)/t18-,27?/m1/s1
InChIKeyBQIYCPLMWMPMQN-XZATXCMXSA-N
XLogP4.02
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol?
The IUPAC name of 2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol (CID 167057797) is 2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol.
What is the SMILES notation for 2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol?
The canonical SMILES for 2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol is COCCC(C)(O)c1cnn2c(N[C@@H]3CCc4[nH]c5ccccc5c4C3)nc(-c3cncc(F)c3)nc12.
What is the InChIKey of 2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol?
The InChIKey is BQIYCPLMWMPMQN-XZATXCMXSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-27(36,9-10-37-2)21-15-30-35-25(21)33-24(16-11-17(28)14-29-13-16)34-26(35)31-18-7-8-23-20(12-18)19-5-3-4-6-22(19)32-23/h3-6,11,13-15,18,32,36H,7-10,12H2,1-2H3,(H,31,33,34)/t18-,27?/m1/s1.
What are the key properties of 2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol?
2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol has a molecular weight of 501.57 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-fluoro-3-pyridinyl)-4-[[(3R)-2,3,4,9-tetrahydro-1H-carbazol-3-yl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]-4-methoxybutan-2-ol is sourced from PubChem (CID 167057797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).