tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate

C33H45ClN6O4 — CID 90412806

IUPACtert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCN(C(=O)OC(C)(C)C)CC5)cc34)n2)CC1
InChIInChI=1S/C33H45ClN6O4/c1-32(2,3)43-30(41)39-15-10-21(11-16-39)20-36-27-8-7-25(34)28(38-27)23-9-14-35-29-24(23)19-26(37-29)22-12-17-40(18-13-22)31(42)44-33(4,5)6/h7-9,14,19,21-22H,10-13,15-18,20H2,1-6H3,(H,35,37)(H,36,38)
InChIKeyVFJDTYHQNMVVIN-UHFFFAOYSA-N
MW625.21 g/mol
LogP7.45
Rot. Bonds5

About tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 90412806) has the molecular formula C33H45ClN6O4 and a molecular weight of 625.21 g/mol. Its IUPAC name is tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
PubChem CID90412806
Molecular FormulaC33H45ClN6O4
Molecular Weight625.21 g/mol
Exact Mass624.32
IUPAC Nametert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCN(C(=O)OC(C)(C)C)CC5)cc34)n2)CC1
InChIInChI=1S/C33H45ClN6O4/c1-32(2,3)43-30(41)39-15-10-21(11-16-39)20-36-27-8-7-25(34)28(38-27)23-9-14-35-29-24(23)19-26(37-29)22-12-17-40(18-13-22)31(42)44-33(4,5)6/h7-9,14,19,21-22H,10-13,15-18,20H2,1-6H3,(H,35,37)(H,36,38)
InChIKeyVFJDTYHQNMVVIN-UHFFFAOYSA-N
XLogP7.45
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.21
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate (CID 90412806) is tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCN(C(=O)OC(C)(C)C)CC5)cc34)n2)CC1.
What is the InChIKey of tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is VFJDTYHQNMVVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN6O4/c1-32(2,3)43-30(41)39-15-10-21(11-16-39)20-36-27-8-7-25(34)28(38-27)23-9-14-35-29-24(23)19-26(37-29)22-12-17-40(18-13-22)31(42)44-33(4,5)6/h7-9,14,19,21-22H,10-13,15-18,20H2,1-6H3,(H,35,37)(H,36,38).
What are the key properties of tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 625.21 g/mol, XLogP of 7.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[5-chloro-6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90412806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).