N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide

C21H24FN7O3 — CID 118380949

IUPACN-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)N3CCC3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C21H24FN7O3/c1-21(2,32)17(12-4-6-13(22)7-5-12)25-19(30)24-16-10-15-14(11-23-16)18(28-27-15)26-20(31)29-8-3-9-29/h4-7,10-11,17,32H,3,8-9H2,1-2H3,(H2,23,24,25,30)(H2,26,27,28,31)/t17-/m0/s1
InChIKeyYAQKKZCDKVSKAF-KRWDZBQOSA-N
MW441.47 g/mol
LogP2.97
Rot. Bonds5

About N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide

N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide (PubChem CID 118380949) has the molecular formula C21H24FN7O3 and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide
PubChem CID118380949
Molecular FormulaC21H24FN7O3
Molecular Weight441.47 g/mol
Exact Mass441.19
IUPAC NameN-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide
SMILESCC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)N3CCC3)c2cn1)c1ccc(F)cc1
InChIInChI=1S/C21H24FN7O3/c1-21(2,32)17(12-4-6-13(22)7-5-12)25-19(30)24-16-10-15-14(11-23-16)18(28-27-15)26-20(31)29-8-3-9-29/h4-7,10-11,17,32H,3,8-9H2,1-2H3,(H2,23,24,25,30)(H2,26,27,28,31)/t17-/m0/s1
InChIKeyYAQKKZCDKVSKAF-KRWDZBQOSA-N
XLogP2.97
TPSA135.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide?
The IUPAC name of N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide (CID 118380949) is N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide.
What is the SMILES notation for N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide?
The canonical SMILES for N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide is CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(NC(=O)N3CCC3)c2cn1)c1ccc(F)cc1.
What is the InChIKey of N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide?
The InChIKey is YAQKKZCDKVSKAF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24FN7O3/c1-21(2,32)17(12-4-6-13(22)7-5-12)25-19(30)24-16-10-15-14(11-23-16)18(28-27-15)26-20(31)29-8-3-9-29/h4-7,10-11,17,32H,3,8-9H2,1-2H3,(H2,23,24,25,30)(H2,26,27,28,31)/t17-/m0/s1.
What are the key properties of N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide?
N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 2.97, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]azetidine-1-carboxamide is sourced from PubChem (CID 118380949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).