6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide

C30H27ClF3N7O2 — CID 168679601

IUPAC6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
SMILESCc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn(C(C)c2ncc(N3C[C@H]4C[C@H]4C3=O)c(C)c2C)c1
InChIInChI=1S/C30H27ClF3N7O2/c1-13-14(2)26(36-10-23(13)40-11-17-7-20(17)30(40)43)16(4)41-12-18(8-37-41)38-29(42)27-15(3)35-9-22(39-27)24-19(28(33)34)5-6-21(31)25(24)32/h5-6,8-10,12,16-17,20,28H,7,11H2,1-4H3,(H,38,42)/t16?,17-,20-/m1/s1
InChIKeyYWTUIBGKFKJVGQ-HMEKMZBJSA-N
MW610.04 g/mol
LogP6.23
Rot. Bonds7

About 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide

6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide (PubChem CID 168679601) has the molecular formula C30H27ClF3N7O2 and a molecular weight of 610.04 g/mol. Its IUPAC name is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
PubChem CID168679601
Molecular FormulaC30H27ClF3N7O2
Molecular Weight610.04 g/mol
Exact Mass609.19
IUPAC Name6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide
SMILESCc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn(C(C)c2ncc(N3C[C@H]4C[C@H]4C3=O)c(C)c2C)c1
InChIInChI=1S/C30H27ClF3N7O2/c1-13-14(2)26(36-10-23(13)40-11-17-7-20(17)30(40)43)16(4)41-12-18(8-37-41)38-29(42)27-15(3)35-9-22(39-27)24-19(28(33)34)5-6-21(31)25(24)32/h5-6,8-10,12,16-17,20,28H,7,11H2,1-4H3,(H,38,42)/t16?,17-,20-/m1/s1
InChIKeyYWTUIBGKFKJVGQ-HMEKMZBJSA-N
XLogP6.23
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.04
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide?
The IUPAC name of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide (CID 168679601) is 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide.
What is the SMILES notation for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide?
The canonical SMILES for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide is Cc1ncc(-c2c(C(F)F)ccc(Cl)c2F)nc1C(=O)Nc1cnn(C(C)c2ncc(N3C[C@H]4C[C@H]4C3=O)c(C)c2C)c1.
What is the InChIKey of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide?
The InChIKey is YWTUIBGKFKJVGQ-HMEKMZBJSA-N. The full InChI is InChI=1S/C30H27ClF3N7O2/c1-13-14(2)26(36-10-23(13)40-11-17-7-20(17)30(40)43)16(4)41-12-18(8-37-41)38-29(42)27-15(3)35-9-22(39-27)24-19(28(33)34)5-6-21(31)25(24)32/h5-6,8-10,12,16-17,20,28H,7,11H2,1-4H3,(H,38,42)/t16?,17-,20-/m1/s1.
What are the key properties of 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide?
6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide has a molecular weight of 610.04 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-N-[1-[1-[3,4-dimethyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 168679601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).