N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide

C29H32ClFN6O3 — CID 126508168

IUPACN-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCC(=O)N1CC2(CNC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(-c4cccc(Cl)c4F)c3C)c3cc2ccn3)C1
InChIInChI=1S/C29H32ClFN6O3/c1-17-6-4-8-23(35-28(40)21-13-34-37(18(21)2)25-9-5-7-22(30)26(25)31)24-12-20(10-11-32-24)29(14-33-27(17)39)15-36(16-29)19(3)38/h5,7,9-13,17,23H,4,6,8,14-16H2,1-3H3,(H,33,39)(H,35,40)/t17-,23+/m1/s1
InChIKeyQHPBHHWEMWVKBP-HXOBKFHXSA-N
MW567.07 g/mol
LogP3.88
Rot. Bonds3

About N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide

N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide (PubChem CID 126508168) has the molecular formula C29H32ClFN6O3 and a molecular weight of 567.07 g/mol. Its IUPAC name is N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide
PubChem CID126508168
Molecular FormulaC29H32ClFN6O3
Molecular Weight567.07 g/mol
Exact Mass566.22
IUPAC NameN-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide
SMILESCC(=O)N1CC2(CNC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(-c4cccc(Cl)c4F)c3C)c3cc2ccn3)C1
InChIInChI=1S/C29H32ClFN6O3/c1-17-6-4-8-23(35-28(40)21-13-34-37(18(21)2)25-9-5-7-22(30)26(25)31)24-12-20(10-11-32-24)29(14-33-27(17)39)15-36(16-29)19(3)38/h5,7,9-13,17,23H,4,6,8,14-16H2,1-3H3,(H,33,39)(H,35,40)/t17-,23+/m1/s1
InChIKeyQHPBHHWEMWVKBP-HXOBKFHXSA-N
XLogP3.88
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.07
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide (CID 126508168) is N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide is CC(=O)N1CC2(CNC(=O)[C@H](C)CCC[C@H](NC(=O)c3cnn(-c4cccc(Cl)c4F)c3C)c3cc2ccn3)C1.
What is the InChIKey of N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is QHPBHHWEMWVKBP-HXOBKFHXSA-N. The full InChI is InChI=1S/C29H32ClFN6O3/c1-17-6-4-8-23(35-28(40)21-13-34-37(18(21)2)25-9-5-7-22(30)26(25)31)24-12-20(10-11-32-24)29(14-33-27(17)39)15-36(16-29)19(3)38/h5,7,9-13,17,23H,4,6,8,14-16H2,1-3H3,(H,33,39)(H,35,40)/t17-,23+/m1/s1.
What are the key properties of N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide?
N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 567.07 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6R,10S)-1'-acetyl-6-methyl-5-oxospiro[4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-triene-2,3'-azetidine]-10-yl]-1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 126508168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).