N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide

C30H29F2N5O2 — CID 123764673

IUPACN-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide
SMILESCC1(C)CC(=O)C2C(=Nc3n[nH]c(C(=O)NCC4CC4)c3C2/C=C/c2ccc(-c3ccc(F)c(F)c3)cn2)C1
InChIInChI=1S/C30H29F2N5O2/c1-30(2)12-23-25(24(38)13-30)20(26-27(36-37-28(26)35-23)29(39)34-14-16-3-4-16)9-8-19-7-5-18(15-33-19)17-6-10-21(31)22(32)11-17/h5-11,15-16,20,25H,3-4,12-14H2,1-2H3,(H,34,39)(H,36,37)/b9-8+
InChIKeyIBCJVAWACFMSCD-CMDGGOBGSA-N
MW529.59 g/mol
LogP5.78
Rot. Bonds6

About N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide

N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide (PubChem CID 123764673) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide
PubChem CID123764673
Molecular FormulaC30H29F2N5O2
Molecular Weight529.59 g/mol
Exact Mass529.23
IUPAC NameN-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide
SMILESCC1(C)CC(=O)C2C(=Nc3n[nH]c(C(=O)NCC4CC4)c3C2/C=C/c2ccc(-c3ccc(F)c(F)c3)cn2)C1
InChIInChI=1S/C30H29F2N5O2/c1-30(2)12-23-25(24(38)13-30)20(26-27(36-37-28(26)35-23)29(39)34-14-16-3-4-16)9-8-19-7-5-18(15-33-19)17-6-10-21(31)22(32)11-17/h5-11,15-16,20,25H,3-4,12-14H2,1-2H3,(H,34,39)(H,36,37)/b9-8+
InChIKeyIBCJVAWACFMSCD-CMDGGOBGSA-N
XLogP5.78
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.59
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide (CID 123764673) is N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide is CC1(C)CC(=O)C2C(=Nc3n[nH]c(C(=O)NCC4CC4)c3C2/C=C/c2ccc(-c3ccc(F)c(F)c3)cn2)C1.
What is the InChIKey of N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide?
The InChIKey is IBCJVAWACFMSCD-CMDGGOBGSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-30(2)12-23-25(24(38)13-30)20(26-27(36-37-28(26)35-23)29(39)34-14-16-3-4-16)9-8-19-7-5-18(15-33-19)17-6-10-21(31)22(32)11-17/h5-11,15-16,20,25H,3-4,12-14H2,1-2H3,(H,34,39)(H,36,37)/b9-8+.
What are the key properties of N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide?
N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide is sourced from PubChem (CID 123764673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).