N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide

C32H35F2N7O5S — CID 67008852

IUPACN-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1cc(OCCN2CCCC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)C2(C)C
InChIInChI=1S/C32H35F2N7O5S/c1-32(2)28-25(19-41(32)47(44,45)23-16-20(33)15-21(34)17-23)29(38-37-28)36-30(42)24-9-8-22(46-14-13-40-11-4-5-12-40)18-26(24)35-31(43)27-7-6-10-39(27)3/h6-10,15-18H,4-5,11-14,19H2,1-3H3,(H,35,43)(H2,36,37,38,42)
InChIKeyZLOYFXHNYARUJD-UHFFFAOYSA-N
MW667.74 g/mol
LogP4.45
Rot. Bonds10

About N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide

N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 67008852) has the molecular formula C32H35F2N7O5S and a molecular weight of 667.74 g/mol. Its IUPAC name is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID67008852
Molecular FormulaC32H35F2N7O5S
Molecular Weight667.74 g/mol
Exact Mass667.24
IUPAC NameN-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1cc(OCCN2CCCC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)C2(C)C
InChIInChI=1S/C32H35F2N7O5S/c1-32(2)28-25(19-41(32)47(44,45)23-16-20(33)15-21(34)17-23)29(38-37-28)36-30(42)24-9-8-22(46-14-13-40-11-4-5-12-40)18-26(24)35-31(43)27-7-6-10-39(27)3/h6-10,15-18H,4-5,11-14,19H2,1-3H3,(H,35,43)(H2,36,37,38,42)
InChIKeyZLOYFXHNYARUJD-UHFFFAOYSA-N
XLogP4.45
TPSA141.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.74
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide (CID 67008852) is N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)Nc1cc(OCCN2CCCC2)ccc1C(=O)Nc1n[nH]c2c1CN(S(=O)(=O)c1cc(F)cc(F)c1)C2(C)C.
What is the InChIKey of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is ZLOYFXHNYARUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O5S/c1-32(2)28-25(19-41(32)47(44,45)23-16-20(33)15-21(34)17-23)29(38-37-28)36-30(42)24-9-8-22(46-14-13-40-11-4-5-12-40)18-26(24)35-31(43)27-7-6-10-39(27)3/h6-10,15-18H,4-5,11-14,19H2,1-3H3,(H,35,43)(H2,36,37,38,42).
What are the key properties of N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide?
N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 667.74 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(3,5-difluorophenyl)sulfonyl-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 67008852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).