tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

C27H28F2N6O3S — CID 144671509

IUPACtert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3[nH]ccc23)C1
InChIInChI=1S/C27H28F2N6O3S/c1-27(2,3)38-26(37)32-15-6-5-11-35(13-15)22-16-9-10-30-23(16)31-12-19(22)33-24(36)20-14-39-25(34-20)21-17(28)7-4-8-18(21)29/h4,7-10,12,14-15H,5-6,11,13H2,1-3H3,(H,30,31)(H,32,37)(H,33,36)/t15-/m0/s1
InChIKeyMDPXEJYNYUWOMB-HNNXBMFYSA-N
MW554.62 g/mol
LogP5.71
Rot. Bonds5

About tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (PubChem CID 144671509) has the molecular formula C27H28F2N6O3S and a molecular weight of 554.62 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
PubChem CID144671509
Molecular FormulaC27H28F2N6O3S
Molecular Weight554.62 g/mol
Exact Mass554.19
IUPAC Nametert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3[nH]ccc23)C1
InChIInChI=1S/C27H28F2N6O3S/c1-27(2,3)38-26(37)32-15-6-5-11-35(13-15)22-16-9-10-30-23(16)31-12-19(22)33-24(36)20-14-39-25(34-20)21-17(28)7-4-8-18(21)29/h4,7-10,12,14-15H,5-6,11,13H2,1-3H3,(H,30,31)(H,32,37)(H,33,36)/t15-/m0/s1
InChIKeyMDPXEJYNYUWOMB-HNNXBMFYSA-N
XLogP5.71
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate with MolForge

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Related Compounds

1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(6-methylpyridin-3-yl)ethanone
CID 117740323
1-[(2S)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 71680304
US9670204, 194 N-cyclopropyl-2-(4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperidin-1-yl)acetamide
CID 90420528
1-[(2R)-4-[4-(4,5-difluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 71678126
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 71679316
1-[(2R)-2-methyl-4-[4-(4-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 71679473
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-ethylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 71679629
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-c]pyridin-1-ylethanone
CID 124037277
(2-aminothiazol-4-yl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 24749484
2-(4-(2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(thiazol-2-yl)acetamide
CID 44433695
(2-amino-1,3-thiazol-4-yl)-[(3S)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 73347590
1-[(2R)-4-[4-(2-ethoxypyrimidin-5-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-pyrrolo[2,3-b]pyridin-1-ylethanone
CID 168269369

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate (CID 144671509) is tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2c(NC(=O)c3csc(-c4c(F)cccc4F)n3)cnc3[nH]ccc23)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is MDPXEJYNYUWOMB-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H28F2N6O3S/c1-27(2,3)38-26(37)32-15-6-5-11-35(13-15)22-16-9-10-30-23(16)31-12-19(22)33-24(36)20-14-39-25(34-20)21-17(28)7-4-8-18(21)29/h4,7-10,12,14-15H,5-6,11,13H2,1-3H3,(H,30,31)(H,32,37)(H,33,36)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 554.62 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[5-[[2-(2,6-difluorophenyl)-1,3-thiazole-4-carbonyl]amino]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 144671509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).