N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

C26H30N4O2 — CID 135558358

IUPACN-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H30N4O2/c1-15-8-7-9-18(14-15)24(31)27-22-21(17-10-12-19(13-11-17)26(3,4)5)20-16(2)29-30(6)23(20)28-25(22)32/h7-14,21-22H,1-6H3,(H,27,31)(H,28,32)/t21-,22+/m1/s1
InChIKeyOYRLIIJGIWKNFM-YADHBBJMSA-N
MW430.55 g/mol
LogP4.22
Rot. Bonds3

About N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide

N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (PubChem CID 135558358) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
PubChem CID135558358
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC NameN-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H30N4O2/c1-15-8-7-9-18(14-15)24(31)27-22-21(17-10-12-19(13-11-17)26(3,4)5)20-16(2)29-30(6)23(20)28-25(22)32/h7-14,21-22H,1-6H3,(H,27,31)(H,28,32)/t21-,22+/m1/s1
InChIKeyOYRLIIJGIWKNFM-YADHBBJMSA-N
XLogP4.22
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The IUPAC name of N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide (CID 135558358) is N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The canonical SMILES for N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H]2C(=O)Nc3c(c(C)nn3C)[C@H]2c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
The InChIKey is OYRLIIJGIWKNFM-YADHBBJMSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-15-8-7-9-18(14-15)24(31)27-22-21(17-10-12-19(13-11-17)26(3,4)5)20-16(2)29-30(6)23(20)28-25(22)32/h7-14,21-22H,1-6H3,(H,27,31)(H,28,32)/t21-,22+/m1/s1.
What are the key properties of N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide?
N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide has a molecular weight of 430.55 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-4-(4-tert-butylphenyl)-1,3-dimethyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 135558358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).