2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide

C31H29F4N7O — CID 118357813

IUPAC2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide
SMILESCC1c2c(c(C(F)F)nn2CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncncc2-c2cnc3[nH]ccc3c2)CC[C@H]1C
InChIInChI=1S/C31H29F4N7O/c1-16-3-4-23-28(30(34)35)41-42(29(23)17(16)2)14-26(43)40-25(9-18-7-21(32)11-22(33)8-18)27-24(13-36-15-39-27)20-10-19-5-6-37-31(19)38-12-20/h5-8,10-13,15-17,25,30H,3-4,9,14H2,1-2H3,(H,37,38)(H,40,43)/t16-,17?,25+/m1/s1
InChIKeyGBHMMAWRTFYHPM-WNERBTADSA-N
MW591.61 g/mol
LogP6.22
Rot. Bonds8

About 2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide

2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide (PubChem CID 118357813) has the molecular formula C31H29F4N7O and a molecular weight of 591.61 g/mol. Its IUPAC name is 2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide
PubChem CID118357813
Molecular FormulaC31H29F4N7O
Molecular Weight591.61 g/mol
Exact Mass591.24
IUPAC Name2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide
SMILESCC1c2c(c(C(F)F)nn2CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncncc2-c2cnc3[nH]ccc3c2)CC[C@H]1C
InChIInChI=1S/C31H29F4N7O/c1-16-3-4-23-28(30(34)35)41-42(29(23)17(16)2)14-26(43)40-25(9-18-7-21(32)11-22(33)8-18)27-24(13-36-15-39-27)20-10-19-5-6-37-31(19)38-12-20/h5-8,10-13,15-17,25,30H,3-4,9,14H2,1-2H3,(H,37,38)(H,40,43)/t16-,17?,25+/m1/s1
InChIKeyGBHMMAWRTFYHPM-WNERBTADSA-N
XLogP6.22
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.61
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide?
The IUPAC name of 2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide (CID 118357813) is 2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide.
What is the SMILES notation for 2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide?
The canonical SMILES for 2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide is CC1c2c(c(C(F)F)nn2CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)c2ncncc2-c2cnc3[nH]ccc3c2)CC[C@H]1C.
What is the InChIKey of 2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide?
The InChIKey is GBHMMAWRTFYHPM-WNERBTADSA-N. The full InChI is InChI=1S/C31H29F4N7O/c1-16-3-4-23-28(30(34)35)41-42(29(23)17(16)2)14-26(43)40-25(9-18-7-21(32)11-22(33)8-18)27-24(13-36-15-39-27)20-10-19-5-6-37-31(19)38-12-20/h5-8,10-13,15-17,25,30H,3-4,9,14H2,1-2H3,(H,37,38)(H,40,43)/t16-,17?,25+/m1/s1.
What are the key properties of 2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide?
2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide has a molecular weight of 591.61 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-3-(difluoromethyl)-6,7-dimethyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 118357813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).