N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide

C34H33ClF3N5O5 — CID 170405765

IUPACN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC3CC3)c3nn(C4(F)CC4)cc3c2)C2CC2)nc1-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C34H33ClF3N5O5/c1-2-47-31-17(12-28(39)44)11-27(41-30(31)22-13-23(35)25(37)14-24(22)36)34(46,20-3-4-20)16-40-32(45)18-9-19-15-43(33(38)7-8-33)42-29(19)26(10-18)48-21-5-6-21/h9-11,13-15,20-21,46H,2-8,12,16H2,1H3,(H2,39,44)(H,40,45)/t34-/m1/s1
InChIKeyPVKJKUGBMVOFMC-UUWRZZSWSA-N
MW684.12 g/mol
LogP5.44
Rot. Bonds13

About N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide

N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide (PubChem CID 170405765) has the molecular formula C34H33ClF3N5O5 and a molecular weight of 684.12 g/mol. Its IUPAC name is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide
PubChem CID170405765
Molecular FormulaC34H33ClF3N5O5
Molecular Weight684.12 g/mol
Exact Mass683.21
IUPAC NameN-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide
SMILESCCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC3CC3)c3nn(C4(F)CC4)cc3c2)C2CC2)nc1-c1cc(Cl)c(F)cc1F
InChIInChI=1S/C34H33ClF3N5O5/c1-2-47-31-17(12-28(39)44)11-27(41-30(31)22-13-23(35)25(37)14-24(22)36)34(46,20-3-4-20)16-40-32(45)18-9-19-15-43(33(38)7-8-33)42-29(19)26(10-18)48-21-5-6-21/h9-11,13-15,20-21,46H,2-8,12,16H2,1H3,(H2,39,44)(H,40,45)/t34-/m1/s1
InChIKeyPVKJKUGBMVOFMC-UUWRZZSWSA-N
XLogP5.44
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.12
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide (CID 170405765) is N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide is CCOc1c(CC(N)=O)cc([C@@](O)(CNC(=O)c2cc(OC3CC3)c3nn(C4(F)CC4)cc3c2)C2CC2)nc1-c1cc(Cl)c(F)cc1F.
What is the InChIKey of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide?
The InChIKey is PVKJKUGBMVOFMC-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H33ClF3N5O5/c1-2-47-31-17(12-28(39)44)11-27(41-30(31)22-13-23(35)25(37)14-24(22)36)34(46,20-3-4-20)16-40-32(45)18-9-19-15-43(33(38)7-8-33)42-29(19)26(10-18)48-21-5-6-21/h9-11,13-15,20-21,46H,2-8,12,16H2,1H3,(H2,39,44)(H,40,45)/t34-/m1/s1.
What are the key properties of N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide?
N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide has a molecular weight of 684.12 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[4-(2-amino-2-oxoethyl)-6-(5-chloro-2,4-difluorophenyl)-5-ethoxy-2-pyridinyl]-2-cyclopropyl-2-hydroxyethyl]-7-cyclopropyloxy-2-(1-fluorocyclopropyl)indazole-5-carboxamide is sourced from PubChem (CID 170405765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).