N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide

C33H29F4N5O5S — CID 170407152

IUPACN-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4(F)CC4)cc3c2)c2ccsc2)nc1-c1cc(F)c(F)cc1F
InChIInChI=1S/C33H29F4N5O5S/c1-3-47-30-17(11-27(38)43)10-26(40-29(30)21-12-23(35)24(36)13-22(21)34)33(45,20-4-7-48-15-20)16-39-31(44)18-8-19-14-42(32(37)5-6-32)41-28(19)25(9-18)46-2/h4,7-10,12-15,45H,3,5-6,11,16H2,1-2H3,(H2,38,43)(H,39,44)/t33-/m1/s1
InChIKeyGVQVAUANUZNVNY-MGBGTMOVSA-N
MW683.68 g/mol
LogP5.09
Rot. Bonds12

About N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide

N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide (PubChem CID 170407152) has the molecular formula C33H29F4N5O5S and a molecular weight of 683.68 g/mol. Its IUPAC name is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
PubChem CID170407152
Molecular FormulaC33H29F4N5O5S
Molecular Weight683.68 g/mol
Exact Mass683.18
IUPAC NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4(F)CC4)cc3c2)c2ccsc2)nc1-c1cc(F)c(F)cc1F
InChIInChI=1S/C33H29F4N5O5S/c1-3-47-30-17(11-27(38)43)10-26(40-29(30)21-12-23(35)24(36)13-22(21)34)33(45,20-4-7-48-15-20)16-39-31(44)18-8-19-14-42(32(37)5-6-32)41-28(19)25(9-18)46-2/h4,7-10,12-15,45H,3,5-6,11,16H2,1-2H3,(H2,38,43)(H,39,44)/t33-/m1/s1
InChIKeyGVQVAUANUZNVNY-MGBGTMOVSA-N
XLogP5.09
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.68
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide (CID 170407152) is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide is CCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC)c3nn(C4(F)CC4)cc3c2)c2ccsc2)nc1-c1cc(F)c(F)cc1F.
What is the InChIKey of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?
The InChIKey is GVQVAUANUZNVNY-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H29F4N5O5S/c1-3-47-30-17(11-27(38)43)10-26(40-29(30)21-12-23(35)24(36)13-22(21)34)33(45,20-4-7-48-15-20)16-39-31(44)18-8-19-14-42(32(37)5-6-32)41-28(19)25(9-18)46-2/h4,7-10,12-15,45H,3,5-6,11,16H2,1-2H3,(H2,38,43)(H,39,44)/t33-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide?
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide has a molecular weight of 683.68 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-5-ethoxy-6-(2,4,5-trifluorophenyl)-2-pyridinyl]-2-hydroxy-2-thiophen-3-ylethyl]-2-(1-fluorocyclopropyl)-7-methoxyindazole-5-carboxamide is sourced from PubChem (CID 170407152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).