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

C26H21ClF3N9O2 — CID 162520446

IUPACN-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide
SMILESC[C@H](c1cnc(N2C[C@H]3C[C@H]3C2=O)nc1N)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
InChIInChI=1S/C26H21ClF3N9O2/c1-11(16-6-33-26(37-23(16)31)38-9-12-4-15(12)25(38)41)39-10-13(5-34-39)35-24(40)19-8-32-7-18(36-19)20-14(22(29)30)2-3-17(27)21(20)28/h2-3,5-8,10-12,15,22H,4,9H2,1H3,(H,35,40)(H2,31,33,37)/t11-,12-,15-/m1/s1
InChIKeyHUISNUYIWIEFNP-LALPHHSUSA-N
MW583.96 g/mol
LogP4.29
Rot. Bonds7

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

N-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide (PubChem CID 162520446) has the molecular formula C26H21ClF3N9O2 and a molecular weight of 583.96 g/mol. Its IUPAC name is N-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide
PubChem CID162520446
Molecular FormulaC26H21ClF3N9O2
Molecular Weight583.96 g/mol
Exact Mass583.15
IUPAC NameN-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide
SMILESC[C@H](c1cnc(N2C[C@H]3C[C@H]3C2=O)nc1N)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1
InChIInChI=1S/C26H21ClF3N9O2/c1-11(16-6-33-26(37-23(16)31)38-9-12-4-15(12)25(38)41)39-10-13(5-34-39)35-24(40)19-8-32-7-18(36-19)20-14(22(29)30)2-3-17(27)21(20)28/h2-3,5-8,10-12,15,22H,4,9H2,1H3,(H,35,40)(H2,31,33,37)/t11-,12-,15-/m1/s1
InChIKeyHUISNUYIWIEFNP-LALPHHSUSA-N
XLogP4.29
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.96
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide?
The IUPAC name of N-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide (CID 162520446) is N-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide is C[C@H](c1cnc(N2C[C@H]3C[C@H]3C2=O)nc1N)n1cc(NC(=O)c2cncc(-c3c(C(F)F)ccc(Cl)c3F)n2)cn1.
What is the InChIKey of N-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide?
The InChIKey is HUISNUYIWIEFNP-LALPHHSUSA-N. The full InChI is InChI=1S/C26H21ClF3N9O2/c1-11(16-6-33-26(37-23(16)31)38-9-12-4-15(12)25(38)41)39-10-13(5-34-39)35-24(40)19-8-32-7-18(36-19)20-14(22(29)30)2-3-17(27)21(20)28/h2-3,5-8,10-12,15,22H,4,9H2,1H3,(H,35,40)(H2,31,33,37)/t11-,12-,15-/m1/s1.
What are the key properties of N-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide?
N-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide has a molecular weight of 583.96 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R)-1-[4-amino-2-[(1R,5S)-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]pyrazol-4-yl]-6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 162520446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).