tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate

C30H28F2N6O4S — CID 24861181

IUPACtert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1
InChIInChI=1S/C30H28F2N6O4S/c1-30(2,3)42-29(41)35-14-23(27-37-24(16-43-27)20-13-34-25-18(20)6-4-10-33-25)36-26(39)19-7-5-11-38(28(19)40)15-17-8-9-21(31)22(32)12-17/h4-13,16,23H,14-15H2,1-3H3,(H,33,34)(H,35,41)(H,36,39)/t23-/m1/s1
InChIKeyZLZCGDXPLSYHHF-HSZRJFAPSA-N
MW606.66 g/mol
LogP5.17
Rot. Bonds8

About tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate

tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 24861181) has the molecular formula C30H28F2N6O4S and a molecular weight of 606.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID24861181
Molecular FormulaC30H28F2N6O4S
Molecular Weight606.66 g/mol
Exact Mass606.19
IUPAC Nametert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1
InChIInChI=1S/C30H28F2N6O4S/c1-30(2,3)42-29(41)35-14-23(27-37-24(16-43-27)20-13-34-25-18(20)6-4-10-33-25)36-26(39)19-7-5-11-38(28(19)40)15-17-8-9-21(31)22(32)12-17/h4-13,16,23H,14-15H2,1-3H3,(H,33,34)(H,35,41)(H,36,39)/t23-/m1/s1
InChIKeyZLZCGDXPLSYHHF-HSZRJFAPSA-N
XLogP5.17
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.66
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate (CID 24861181) is tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cccn(Cc2ccc(F)c(F)c2)c1=O)c1nc(-c2c[nH]c3ncccc23)cs1.
What is the InChIKey of tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is ZLZCGDXPLSYHHF-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H28F2N6O4S/c1-30(2,3)42-29(41)35-14-23(27-37-24(16-43-27)20-13-34-25-18(20)6-4-10-33-25)36-26(39)19-7-5-11-38(28(19)40)15-17-8-9-21(31)22(32)12-17/h4-13,16,23H,14-15H2,1-3H3,(H,33,34)(H,35,41)(H,36,39)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 606.66 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 24861181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).