tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate

C29H33ClFN5O6 — CID 155242280

About tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate (PubChem CID 155242280) has the molecular formula C29H33ClFN5O6 and a molecular weight of 602.06 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
• PubChem CID: 155242280
• Molecular Formula: C29H33ClFN5O6
• Molecular Weight: 602.06 g/mol
• Exact Mass: 601.21
• IUPAC Name: tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate
• SMILES: COc1c(Cl)cc(F)cc1Nc1c(-c2ccncc2OC[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C29H33ClFN5O6/c1-29(2,3)42-28(38)36-9-10-40-17(14-36)15-41-22-13-32-7-5-18(22)24-25(23-20(34-24)6-8-33-27(23)37)35-21-12-16(31)11-19(30)26(21)39-4/h5,7,11-13,17,34-35H,6,8-10,14-15H2,1-4H3,(H,33,37)/t17-/m0/s1
• InChIKey: LTIMDWACZHEQMR-KRWDZBQOSA-N
• XLogP: 4.92
• TPSA: 127.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.06
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate (CID 155242280) is tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate is COc1c(Cl)cc(F)cc1Nc1c(-c2ccncc2OC[C@@H]2CN(C(=O)OC(C)(C)C)CCO2)[nH]c2c1C(=O)NCC2.

What is the InChIKey of tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?

The InChIKey is LTIMDWACZHEQMR-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H33ClFN5O6/c1-29(2,3)42-28(38)36-9-10-40-17(14-36)15-41-22-13-32-7-5-18(22)24-25(23-20(34-24)6-8-33-27(23)37)35-21-12-16(31)11-19(30)26(21)39-4/h5,7,11-13,17,34-35H,6,8-10,14-15H2,1-4H3,(H,33,37)/t17-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate?

tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 602.06 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-[3-(3-chloro-5-fluoro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 155242280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).