tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate

C27H32ClFN6O3 — CID 169103075

IUPACtert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(O)Cn1ncc2cc(-c3c(C#N)cc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3Cl)c(F)cc21
InChIInChI=1S/C27H32ClFN6O3/c1-26(2,3)38-25(36)32-18-6-8-34(9-7-18)22-11-16(13-30)23(24(28)33-22)19-10-17-14-31-35(15-27(4,5)37)21(17)12-20(19)29/h10-12,14,18,37H,6-9,15H2,1-5H3,(H,32,36)
InChIKeyYXFOKODUQJWNFB-UHFFFAOYSA-N
MW543.04 g/mol
LogP5.03
Rot. Bonds5

About tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate (PubChem CID 169103075) has the molecular formula C27H32ClFN6O3 and a molecular weight of 543.04 g/mol. Its IUPAC name is tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate
PubChem CID169103075
Molecular FormulaC27H32ClFN6O3
Molecular Weight543.04 g/mol
Exact Mass542.22
IUPAC Nametert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate
SMILESCC(C)(O)Cn1ncc2cc(-c3c(C#N)cc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3Cl)c(F)cc21
InChIInChI=1S/C27H32ClFN6O3/c1-26(2,3)38-25(36)32-18-6-8-34(9-7-18)22-11-16(13-30)23(24(28)33-22)19-10-17-14-31-35(15-27(4,5)37)21(17)12-20(19)29/h10-12,14,18,37H,6-9,15H2,1-5H3,(H,32,36)
InChIKeyYXFOKODUQJWNFB-UHFFFAOYSA-N
XLogP5.03
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.04
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-[2-Amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 74222108
US11673893, Example 10
CID 156136472
US11673893, Example 7
CID 156136543
US11673893, Example 65
CID 156136556
[4-[5-(5-chloro-3-cyano-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296262
US11673893, Example 70
CID 156146362
8-[2-Amino-3-chloro-5-(1-methylindazol-5-yl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 127047566
tert-butyl 2-[2-[[5-chloro-4-[2-[(5-chloro-2H-indazol-3-yl)methylamino]ethyl]-3-fluoro-2-pyridinyl]amino]ethyl]piperidine-1-carboxylate
CID 11642608
tert-butyl N-[4-[1-(6-chloro-5-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
CID 23080646
3-{6-[2-(2-Chloro-6-cyanophenyl)-7-fluoro-2H-pyrazolo[4,3-c]pyridin-4-ylamino]-pyridin-3-yl}-azetidine-1-carboxylic acid tert-butyl ester
CID 69674959
tert-butyl N-[(1R,2S)-1-[[5-cyano-3-fluoro-6-[(1-methylindazol-6-yl)amino]-2-pyridinyl]amino]-1-cyclobutylpropan-2-yl]carbamate
CID 71617707
tert-butyl N-[(2S,3R)-3-[[5-cyano-6-[(1-ethylindazol-6-yl)amino]-3-fluoro-2-pyridinyl]amino]-5-methylhexan-2-yl]carbamate
CID 71617708

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate (CID 169103075) is tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate is CC(C)(O)Cn1ncc2cc(-c3c(C#N)cc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3Cl)c(F)cc21.
What is the InChIKey of tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate?
The InChIKey is YXFOKODUQJWNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN6O3/c1-26(2,3)38-25(36)32-18-6-8-34(9-7-18)22-11-16(13-30)23(24(28)33-22)19-10-17-14-31-35(15-27(4,5)37)21(17)12-20(19)29/h10-12,14,18,37H,6-9,15H2,1-5H3,(H,32,36).
What are the key properties of tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate has a molecular weight of 543.04 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-chloro-4-cyano-5-[6-fluoro-1-(2-hydroxy-2-methylpropyl)indazol-5-yl]-2-pyridinyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 169103075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).