(2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide

C24H29F2N7O4 — CID 162759877

IUPAC(2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide
SMILESC[C@H](CC(=O)Nc1cc(C(=O)NCC(F)F)nn1C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIInChI=1S/C24H29F2N7O4/c1-14(10-20(34)28-19-11-17(30-31(19)2)23(36)27-12-18(25)26)22(35)29-21-16-7-4-3-6-15(16)13-32-8-5-9-33(32)24(21)37/h3-4,6-7,11,14,18,21H,5,8-10,12-13H2,1-2H3,(H,27,36)(H,28,34)(H,29,35)/t14-,21+/m1/s1
InChIKeyABCXEHSEVZQEED-SZNDQCEHSA-N
MW517.54 g/mol
LogP1.20
Rot. Bonds8

About (2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide

(2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide (PubChem CID 162759877) has the molecular formula C24H29F2N7O4 and a molecular weight of 517.54 g/mol. Its IUPAC name is (2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide.

Molecular Properties

Compound Name(2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide
PubChem CID162759877
Molecular FormulaC24H29F2N7O4
Molecular Weight517.54 g/mol
Exact Mass517.22
IUPAC Name(2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide
SMILESC[C@H](CC(=O)Nc1cc(C(=O)NCC(F)F)nn1C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIInChI=1S/C24H29F2N7O4/c1-14(10-20(34)28-19-11-17(30-31(19)2)23(36)27-12-18(25)26)22(35)29-21-16-7-4-3-6-15(16)13-32-8-5-9-33(32)24(21)37/h3-4,6-7,11,14,18,21H,5,8-10,12-13H2,1-2H3,(H,27,36)(H,28,34)(H,29,35)/t14-,21+/m1/s1
InChIKeyABCXEHSEVZQEED-SZNDQCEHSA-N
XLogP1.20
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide?
The IUPAC name of (2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide (CID 162759877) is (2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide.
What is the SMILES notation for (2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide?
The canonical SMILES for (2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide is C[C@H](CC(=O)Nc1cc(C(=O)NCC(F)F)nn1C)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21.
What is the InChIKey of (2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide?
The InChIKey is ABCXEHSEVZQEED-SZNDQCEHSA-N. The full InChI is InChI=1S/C24H29F2N7O4/c1-14(10-20(34)28-19-11-17(30-31(19)2)23(36)27-12-18(25)26)22(35)29-21-16-7-4-3-6-15(16)13-32-8-5-9-33(32)24(21)37/h3-4,6-7,11,14,18,21H,5,8-10,12-13H2,1-2H3,(H,27,36)(H,28,34)(H,29,35)/t14-,21+/m1/s1.
What are the key properties of (2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide?
(2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide has a molecular weight of 517.54 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-[3-(2,2-difluoroethylcarbamoyl)-1-methylpyrazol-5-yl]-2-methyl-N-[(6S)-5-oxo-2,3,6,11-tetrahydro-1H-pyrazolo[1,2-b][2,3]benzodiazepin-6-yl]butanediamide is sourced from PubChem (CID 162759877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).