tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C30H35F3N6O4 — CID 142624252

IUPACtert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC/C(=N/O)C1CC1(C)C(=O)c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C30H35F3N6O4/c1-16(38-42)21-12-29(21,5)25(40)17-8-9-19-20(13-34-23(19)11-17)24-22(30(31,32)33)14-35-26(37-24)36-18-7-6-10-39(15-18)27(41)43-28(2,3)4/h8-9,11,13-14,18,21,34,42H,6-7,10,12,15H2,1-5H3,(H,35,36,37)/b38-16-/t18-,21?,29?/m0/s1
InChIKeyKJJJKBNFCAUTOZ-TVUNKTEOSA-N
MW600.64 g/mol
LogP6.51
Rot. Bonds6

About tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 142624252) has the molecular formula C30H35F3N6O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID142624252
Molecular FormulaC30H35F3N6O4
Molecular Weight600.64 g/mol
Exact Mass600.27
IUPAC Nametert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESC/C(=N/O)C1CC1(C)C(=O)c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2c1
InChIInChI=1S/C30H35F3N6O4/c1-16(38-42)21-12-29(21,5)25(40)17-8-9-19-20(13-34-23(19)11-17)24-22(30(31,32)33)14-35-26(37-24)36-18-7-6-10-39(15-18)27(41)43-28(2,3)4/h8-9,11,13-14,18,21,34,42H,6-7,10,12,15H2,1-5H3,(H,35,36,37)/b38-16-/t18-,21?,29?/m0/s1
InChIKeyKJJJKBNFCAUTOZ-TVUNKTEOSA-N
XLogP6.51
TPSA132.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[4-(6-carbonochloridoyl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444274
tert-butyl (3S)-3-[[4-[6-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751842
tert-butyl (3S)-3-[[4-[6-[(3R)-3-cyanopyrrolidine-1-carbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751793
tert-butyl (3S)-3-[[4-[6-(1-methylpyrazol-3-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751807
tert-butyl (3S)-3-[[4-[6-[1-(difluoromethyl)pyrazol-3-yl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751833
tert-butyl (3S)-3-[[4-[6-[[(Z)-N-hydroxy-C-methylcarbonimidoyl]carbamoyl]-1H-indol-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[5-methyl-4-[6-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 172961867
tert-butyl (3S)-3-[[4-(6-bromo-1-phenylindol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 162491522
tert-butyl 6-chloro-3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 175604511
(4-hydroxy-4-methylpiperidin-1-yl)-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indol-6-yl]methanone
CID 142751811
tert-butyl (3S)-3-[[5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-cyclohexyl-5-methyl-4-[6-(1-methyltetrazol-5-yl)-1H-indol-3-yl]pyrimidin-2-amine
CID 163526416
methyl 6-chloro-3-[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-1-carboxylate
CID 139339778
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(2-oxo-1H-pyridin-3-yl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444224

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 142624252) is tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is C/C(=N/O)C1CC1(C)C(=O)c1ccc2c(-c3nc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)ncc3C(F)(F)F)c[nH]c2c1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is KJJJKBNFCAUTOZ-TVUNKTEOSA-N. The full InChI is InChI=1S/C30H35F3N6O4/c1-16(38-42)21-12-29(21,5)25(40)17-8-9-19-20(13-34-23(19)11-17)24-22(30(31,32)33)14-35-26(37-24)36-18-7-6-10-39(15-18)27(41)43-28(2,3)4/h8-9,11,13-14,18,21,34,42H,6-7,10,12,15H2,1-5H3,(H,35,36,37)/b38-16-/t18-,21?,29?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 600.64 g/mol, XLogP of 6.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[6-[2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-1-methylcyclopropanecarbonyl]-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 142624252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).