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

C29H26ClF3N8O2 — CID 168679563

IUPACN-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-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)c2N)c1
InChIInChI=1S/C29H26ClF3N8O2/c1-12-21(40-10-15-6-18(15)29(40)43)9-36-26(24(12)34)14(3)41-11-16(7-37-41)38-28(42)25-13(2)35-8-20(39-25)22-17(27(32)33)4-5-19(30)23(22)31/h4-5,7-9,11,14-15,18,27H,6,10,34H2,1-3H3,(H,38,42)/t14?,15-,18-/m1/s1
InChIKeyHRMYSJACSDRELU-QTLYGJNZSA-N
MW611.03 g/mol
LogP5.51
Rot. Bonds7

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

N-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide (PubChem CID 168679563) has the molecular formula C29H26ClF3N8O2 and a molecular weight of 611.03 g/mol. Its IUPAC name is N-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide
PubChem CID168679563
Molecular FormulaC29H26ClF3N8O2
Molecular Weight611.03 g/mol
Exact Mass610.18
IUPAC NameN-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-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)c2N)c1
InChIInChI=1S/C29H26ClF3N8O2/c1-12-21(40-10-15-6-18(15)29(40)43)9-36-26(24(12)34)14(3)41-11-16(7-37-41)38-28(42)25-13(2)35-8-20(39-25)22-17(27(32)33)4-5-19(30)23(22)31/h4-5,7-9,11,14-15,18,27H,6,10,34H2,1-3H3,(H,38,42)/t14?,15-,18-/m1/s1
InChIKeyHRMYSJACSDRELU-QTLYGJNZSA-N
XLogP5.51
TPSA131.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.03
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide?
The IUPAC name of N-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide (CID 168679563) is N-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-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)c2N)c1.
What is the InChIKey of N-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide?
The InChIKey is HRMYSJACSDRELU-QTLYGJNZSA-N. The full InChI is InChI=1S/C29H26ClF3N8O2/c1-12-21(40-10-15-6-18(15)29(40)43)9-36-26(24(12)34)14(3)41-11-16(7-37-41)38-28(42)25-13(2)35-8-20(39-25)22-17(27(32)33)4-5-19(30)23(22)31/h4-5,7-9,11,14-15,18,27H,6,10,34H2,1-3H3,(H,38,42)/t14?,15-,18-/m1/s1.
What are the key properties of N-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide?
N-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide has a molecular weight of 611.03 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[3-amino-4-methyl-5-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 168679563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).