N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide

C25H24F2N6O2 — CID 175470417

IUPACN-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)C1(c2[nH]nc3nc(C(=O)N[C@H]4CCc5cc(F)cc(F)c5NC4=O)ncc23)C=CC=CC1
InChIInChI=1S/C25H24F2N6O2/c1-13(2)25(8-4-3-5-9-25)20-16-12-28-22(31-21(16)33-32-20)24(35)29-18-7-6-14-10-15(26)11-17(27)19(14)30-23(18)34/h3-5,8,10-13,18H,6-7,9H2,1-2H3,(H,29,35)(H,30,34)(H,28,31,32,33)/t18-,25?/m0/s1
InChIKeyUALCGBATKUBEMF-CPFIQGLUSA-N
MW478.50 g/mol
LogP3.72
Rot. Bonds4

About N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide

N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 175470417) has the molecular formula C25H24F2N6O2 and a molecular weight of 478.50 g/mol. Its IUPAC name is N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID175470417
Molecular FormulaC25H24F2N6O2
Molecular Weight478.50 g/mol
Exact Mass478.19
IUPAC NameN-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC(C)C1(c2[nH]nc3nc(C(=O)N[C@H]4CCc5cc(F)cc(F)c5NC4=O)ncc23)C=CC=CC1
InChIInChI=1S/C25H24F2N6O2/c1-13(2)25(8-4-3-5-9-25)20-16-12-28-22(31-21(16)33-32-20)24(35)29-18-7-6-14-10-15(26)11-17(27)19(14)30-23(18)34/h3-5,8,10-13,18H,6-7,9H2,1-2H3,(H,29,35)(H,30,34)(H,28,31,32,33)/t18-,25?/m0/s1
InChIKeyUALCGBATKUBEMF-CPFIQGLUSA-N
XLogP3.72
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2-(4-fluorophenyl)-N-[6-[[(1R)-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
CID 118381042
6-cyclopropyl-N-[2-(2-ethylanilino)-2-oxoethyl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 9357710
N-(7-tert-butylpyrazolo[1,5-a]pyrimidin-3-yl)-2-(3,5-difluorophenyl)acetamide
CID 155524628
2-(2,4-difluorophenyl)-1-[4-[(3-pyridin-2-yl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone
CID 162649049
2-(3,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162649657
2-(2,4-difluorophenyl)-1-[4-[(3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]piperidin-1-yl]ethanone
CID 162659163
2-(2,4-difluorophenyl)-1-[4-[[3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]piperidin-1-yl]ethanone
CID 162661845
2-(4-fluorophenyl)-N-methyl-2-[(5-methyl-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]acetamide
CID 168277952
N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]acetamide
CID 68212727
(R)-N-(7-fluoro-6-(3-(1-phenylethyl)ureido)-1H-pyrazolo[4,3-c]pyridin-3-yl)acetamide
CID 73504796
2-cyclohexyl-N-[6-[[(1R)-1-phenylethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]acetamide
CID 118380788
2-[[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]carbamoylamino]-2-(4-fluorophenyl)-N,N-dimethylacetamide
CID 118380824

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide (CID 175470417) is N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide is CC(C)C1(c2[nH]nc3nc(C(=O)N[C@H]4CCc5cc(F)cc(F)c5NC4=O)ncc23)C=CC=CC1.
What is the InChIKey of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is UALCGBATKUBEMF-CPFIQGLUSA-N. The full InChI is InChI=1S/C25H24F2N6O2/c1-13(2)25(8-4-3-5-9-25)20-16-12-28-22(31-21(16)33-32-20)24(35)29-18-7-6-14-10-15(26)11-17(27)19(14)30-23(18)34/h3-5,8,10-13,18H,6-7,9H2,1-2H3,(H,29,35)(H,30,34)(H,28,31,32,33)/t18-,25?/m0/s1.
What are the key properties of N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide?
N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(1-propan-2-ylcyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 175470417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).