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

C29H33FN6O2 — CID 134348244

IUPACN-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide
SMILESCc1cc(F)c(C(=O)NC2CC2)cc1-c1cn[nH]c1-c1cncc(NC2CC3CCC(C2)N3C2COC2)c1
InChIInChI=1S/C29H33FN6O2/c1-16-6-27(30)25(29(37)34-18-2-3-18)10-24(16)26-13-32-35-28(26)17-7-20(12-31-11-17)33-19-8-21-4-5-22(9-19)36(21)23-14-38-15-23/h6-7,10-13,18-19,21-23,33H,2-5,8-9,14-15H2,1H3,(H,32,35)(H,34,37)
InChIKeyLFRHDBMRLBMHAY-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.28
Rot. Bonds7

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

N-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide (PubChem CID 134348244) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is N-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide
PubChem CID134348244
Molecular FormulaC29H33FN6O2
Molecular Weight516.62 g/mol
Exact Mass516.26
IUPAC NameN-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide
SMILESCc1cc(F)c(C(=O)NC2CC2)cc1-c1cn[nH]c1-c1cncc(NC2CC3CCC(C2)N3C2COC2)c1
InChIInChI=1S/C29H33FN6O2/c1-16-6-27(30)25(29(37)34-18-2-3-18)10-24(16)26-13-32-35-28(26)17-7-20(12-31-11-17)33-19-8-21-4-5-22(9-19)36(21)23-14-38-15-23/h6-7,10-13,18-19,21-23,33H,2-5,8-9,14-15H2,1H3,(H,32,35)(H,34,37)
InChIKeyLFRHDBMRLBMHAY-UHFFFAOYSA-N
XLogP4.28
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide?
The IUPAC name of N-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide (CID 134348244) is N-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide?
The canonical SMILES for N-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide is Cc1cc(F)c(C(=O)NC2CC2)cc1-c1cn[nH]c1-c1cncc(NC2CC3CCC(C2)N3C2COC2)c1.
What is the InChIKey of N-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide?
The InChIKey is LFRHDBMRLBMHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-16-6-27(30)25(29(37)34-18-2-3-18)10-24(16)26-13-32-35-28(26)17-7-20(12-31-11-17)33-19-8-21-4-5-22(9-19)36(21)23-14-38-15-23/h6-7,10-13,18-19,21-23,33H,2-5,8-9,14-15H2,1H3,(H,32,35)(H,34,37).
What are the key properties of N-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide?
N-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide has a molecular weight of 516.62 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-fluoro-4-methyl-5-[5-[5-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-pyridinyl]-1H-pyrazol-4-yl]benzamide is sourced from PubChem (CID 134348244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).