tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate

C32H35F2N5O3 — CID 90385642

IUPACtert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate
SMILESCNc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C32H35F2N5O3/c1-31(2,3)42-30(40)37-26(17-19-15-20(33)18-21(34)16-19)27-23(12-11-22(36-27)13-14-32(4,5)41)24-9-8-10-25-28(24)39(7)38-29(25)35-6/h8-12,15-16,18,26,41H,17H2,1-7H3,(H,35,38)(H,37,40)/t26-/m0/s1
InChIKeyOJYOUIKITIBEGP-SANMLTNESA-N
MW575.66 g/mol
LogP5.89
Rot. Bonds6

About tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate

tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate (PubChem CID 90385642) has the molecular formula C32H35F2N5O3 and a molecular weight of 575.66 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate
PubChem CID90385642
Molecular FormulaC32H35F2N5O3
Molecular Weight575.66 g/mol
Exact Mass575.27
IUPAC Nametert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate
SMILESCNc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C32H35F2N5O3/c1-31(2,3)42-30(40)37-26(17-19-15-20(33)18-21(34)16-19)27-23(12-11-22(36-27)13-14-32(4,5)41)24-9-8-10-25-28(24)39(7)38-29(25)35-6/h8-12,15-16,18,26,41H,17H2,1-7H3,(H,35,38)(H,37,40)/t26-/m0/s1
InChIKeyOJYOUIKITIBEGP-SANMLTNESA-N
XLogP5.89
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate (CID 90385642) is tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate is CNc1nn(C)c2c(-c3ccc(C#CC(C)(C)O)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)cccc12.
What is the InChIKey of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate?
The InChIKey is OJYOUIKITIBEGP-SANMLTNESA-N. The full InChI is InChI=1S/C32H35F2N5O3/c1-31(2,3)42-30(40)37-26(17-19-15-20(33)18-21(34)16-19)27-23(12-11-22(36-27)13-14-32(4,5)41)24-9-8-10-25-28(24)39(7)38-29(25)35-6/h8-12,15-16,18,26,41H,17H2,1-7H3,(H,35,38)(H,37,40)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate?
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate has a molecular weight of 575.66 g/mol, XLogP of 5.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]-2-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 90385642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).