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

C30H27F4N7O — CID 71204511

IUPAC2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide
SMILESC[C@@H]1CCCc2c(C(F)F)nn(CC(=O)N[C@H](Cc3cc(F)cc(F)c3)c3ncncc3-c3cnc4[nH]ccc4c3)c21
InChIInChI=1S/C30H27F4N7O/c1-16-3-2-4-22-27(29(33)34)40-41(28(16)22)14-25(42)39-24(9-17-7-20(31)11-21(32)8-17)26-23(13-35-15-38-26)19-10-18-5-6-36-30(18)37-12-19/h5-8,10-13,15-16,24,29H,2-4,9,14H2,1H3,(H,36,37)(H,39,42)/t16-,24-/m1/s1
InChIKeyKEXDVDJGIPCSMB-VOIUYBSRSA-N
MW577.59 g/mol
LogP5.97
Rot. Bonds8

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

2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide (PubChem CID 71204511) has the molecular formula C30H27F4N7O and a molecular weight of 577.59 g/mol. Its IUPAC name is 2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide
PubChem CID71204511
Molecular FormulaC30H27F4N7O
Molecular Weight577.59 g/mol
Exact Mass577.22
IUPAC Name2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide
SMILESC[C@@H]1CCCc2c(C(F)F)nn(CC(=O)N[C@H](Cc3cc(F)cc(F)c3)c3ncncc3-c3cnc4[nH]ccc4c3)c21
InChIInChI=1S/C30H27F4N7O/c1-16-3-2-4-22-27(29(33)34)40-41(28(16)22)14-25(42)39-24(9-17-7-20(31)11-21(32)8-17)26-23(13-35-15-38-26)19-10-18-5-6-36-30(18)37-12-19/h5-8,10-13,15-16,24,29H,2-4,9,14H2,1H3,(H,36,37)(H,39,42)/t16-,24-/m1/s1
InChIKeyKEXDVDJGIPCSMB-VOIUYBSRSA-N
XLogP5.97
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.59
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide?
The IUPAC name of 2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide (CID 71204511) is 2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-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-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide?
The canonical SMILES for 2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide is C[C@@H]1CCCc2c(C(F)F)nn(CC(=O)N[C@H](Cc3cc(F)cc(F)c3)c3ncncc3-c3cnc4[nH]ccc4c3)c21.
What is the InChIKey of 2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide?
The InChIKey is KEXDVDJGIPCSMB-VOIUYBSRSA-N. The full InChI is InChI=1S/C30H27F4N7O/c1-16-3-2-4-22-27(29(33)34)40-41(28(16)22)14-25(42)39-24(9-17-7-20(31)11-21(32)8-17)26-23(13-35-15-38-26)19-10-18-5-6-36-30(18)37-12-19/h5-8,10-13,15-16,24,29H,2-4,9,14H2,1H3,(H,36,37)(H,39,42)/t16-,24-/m1/s1.
What are the key properties of 2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide?
2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide has a molecular weight of 577.59 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-3-(difluoromethyl)-7-methyl-4,5,6,7-tetrahydroindazol-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-[5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 71204511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).