7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H23ClN6O4 — CID 124944020

IUPAC7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1cnn2c([C@@H]3CCCCN3C(=O)CCN3C(=O)COc4ccc(Cl)cc43)ccnc12
InChIInChI=1S/C23H23ClN6O4/c24-14-4-5-19-18(11-14)29(21(32)13-34-19)10-7-20(31)28-9-2-1-3-16(28)17-6-8-26-23-15(22(25)33)12-27-30(17)23/h4-6,8,11-12,16H,1-3,7,9-10,13H2,(H2,25,33)/t16-/m0/s1
InChIKeyBGUWEWFKLXAONT-INIZCTEOSA-N
MW482.93 g/mol
LogP2.35
Rot. Bonds5

About 7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 124944020) has the molecular formula C23H23ClN6O4 and a molecular weight of 482.93 g/mol. Its IUPAC name is 7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID124944020
Molecular FormulaC23H23ClN6O4
Molecular Weight482.93 g/mol
Exact Mass482.15
IUPAC Name7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1cnn2c([C@@H]3CCCCN3C(=O)CCN3C(=O)COc4ccc(Cl)cc43)ccnc12
InChIInChI=1S/C23H23ClN6O4/c24-14-4-5-19-18(11-14)29(21(32)13-34-19)10-7-20(31)28-9-2-1-3-16(28)17-6-8-26-23-15(22(25)33)12-27-30(17)23/h4-6,8,11-12,16H,1-3,7,9-10,13H2,(H2,25,33)/t16-/m0/s1
InChIKeyBGUWEWFKLXAONT-INIZCTEOSA-N
XLogP2.35
TPSA123.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 124989338
4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 35430359
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
7-[(2S)-1-[2-(azepan-1-yl)acetyl]piperidin-2-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 124984962
N-methyl-7-[(2S)-1-(2-piperidin-1-ylacetyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 124985846
4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 51938535
N-cyclopentyl-7-[(2R)-1-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propanoyl]pyrrolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 124951015
4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 41023287
N-methyl-7-[1-(2-morpholin-4-ylacetyl)piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 110111026
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N'-hydroxyethanimidamide
CID 74926473
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 124944020) is 7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1cnn2c([C@@H]3CCCCN3C(=O)CCN3C(=O)COc4ccc(Cl)cc43)ccnc12.
What is the InChIKey of 7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BGUWEWFKLXAONT-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClN6O4/c24-14-4-5-19-18(11-14)29(21(32)13-34-19)10-7-20(31)28-9-2-1-3-16(28)17-6-8-26-23-15(22(25)33)12-27-30(17)23/h4-6,8,11-12,16H,1-3,7,9-10,13H2,(H2,25,33)/t16-/m0/s1.
What are the key properties of 7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 482.93 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-1-[3-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 124944020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).