[1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

C24H17ClF2N4O2 — CID 90376100

IUPAC[1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESC#Cc1ccc(-c2ccc(Cl)c3cnn(C)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)O)n1
InChIInChI=1S/C24H17ClF2N4O2/c1-3-16-4-5-17(18-6-7-20(25)19-12-28-31(2)23(18)19)22(29-16)21(30-24(32)33)10-13-8-14(26)11-15(27)9-13/h1,4-9,11-12,21,30H,10H2,2H3,(H,32,33)
InChIKeyYWEUCVMUCZFZNQ-UHFFFAOYSA-N
MW466.88 g/mol
LogP5.10
Rot. Bonds5

About [1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid

[1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (PubChem CID 90376100) has the molecular formula C24H17ClF2N4O2 and a molecular weight of 466.88 g/mol. Its IUPAC name is [1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
PubChem CID90376100
Molecular FormulaC24H17ClF2N4O2
Molecular Weight466.88 g/mol
Exact Mass466.10
IUPAC Name[1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
SMILESC#Cc1ccc(-c2ccc(Cl)c3cnn(C)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)O)n1
InChIInChI=1S/C24H17ClF2N4O2/c1-3-16-4-5-17(18-6-7-20(25)19-12-28-31(2)23(18)19)22(29-16)21(30-24(32)33)10-13-8-14(26)11-15(27)9-13/h1,4-9,11-12,21,30H,10H2,2H3,(H,32,33)
InChIKeyYWEUCVMUCZFZNQ-UHFFFAOYSA-N
XLogP5.10
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.88
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethanamine
CID 123455575
N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 162623155
[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90376469
N-[1-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 123609577
N-[(1S)-1-[3-(4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide
CID 134443725
[(1S)-1-[3-[3-amino-4-chloro-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 134262957
tert-butyl N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 123854994
[1-[3-[3-amino-4-chloro-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 134262945
N-[1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(2,3-dichlorophenyl)acetamide
CID 135267191
N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-methyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[[2-(2,2-difluoroethyl)-3,3,6,6-tetrafluorocyclohexen-1-yl]amino]acetamide
CID 170032569
N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetamide
CID 135267251
N-[(1S)-1-[6-chloro-3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 90281429

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The IUPAC name of [1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid (CID 90376100) is [1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is C#Cc1ccc(-c2ccc(Cl)c3cnn(C)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)O)n1.
What is the InChIKey of [1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
The InChIKey is YWEUCVMUCZFZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N4O2/c1-3-16-4-5-17(18-6-7-20(25)19-12-28-31(2)23(18)19)22(29-16)21(30-24(32)33)10-13-8-14(26)11-15(27)9-13/h1,4-9,11-12,21,30H,10H2,2H3,(H,32,33).
What are the key properties of [1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid?
[1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid has a molecular weight of 466.88 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-chloro-1-methylindazol-7-yl)-6-ethynyl-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 90376100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).