2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide

C26H29FN6O2 — CID 134357960

IUPAC2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
SMILESCc1cc(F)c(C(N)=O)cc1-c1cnn(-c2cncc(NC3CC4CCC(C3)N4C3COC3)c2)c1
InChIInChI=1S/C26H29FN6O2/c1-15-4-25(27)24(26(28)34)8-23(15)16-9-30-32(12-16)21-7-18(10-29-11-21)31-17-5-19-2-3-20(6-17)33(19)22-13-35-14-22/h4,7-12,17,19-20,22,31H,2-3,5-6,13-14H2,1H3,(H2,28,34)
InChIKeyLVZRYXVYLWBCGL-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.29
Rot. Bonds6

About 2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide

2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (PubChem CID 134357960) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
PubChem CID134357960
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide
SMILESCc1cc(F)c(C(N)=O)cc1-c1cnn(-c2cncc(NC3CC4CCC(C3)N4C3COC3)c2)c1
InChIInChI=1S/C26H29FN6O2/c1-15-4-25(27)24(26(28)34)8-23(15)16-9-30-32(12-16)21-7-18(10-29-11-21)31-17-5-19-2-3-20(6-17)33(19)22-13-35-14-22/h4,7-12,17,19-20,22,31H,2-3,5-6,13-14H2,1H3,(H2,28,34)
InChIKeyLVZRYXVYLWBCGL-UHFFFAOYSA-N
XLogP3.29
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The IUPAC name of 2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide (CID 134357960) is 2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is Cc1cc(F)c(C(N)=O)cc1-c1cnn(-c2cncc(NC3CC4CCC(C3)N4C3COC3)c2)c1.
What is the InChIKey of 2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
The InChIKey is LVZRYXVYLWBCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-15-4-25(27)24(26(28)34)8-23(15)16-9-30-32(12-16)21-7-18(10-29-11-21)31-17-5-19-2-3-20(6-17)33(19)22-13-35-14-22/h4,7-12,17,19-20,22,31H,2-3,5-6,13-14H2,1H3,(H2,28,34).
What are the key properties of 2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide?
2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide has a molecular weight of 476.56 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-[1-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 134357960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).