tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

C32H41ClF2N6O4 — CID 90412834

IUPACtert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(-c4nc(NC[C@H]5CC(F)(F)CN5C(=O)OC(C)(C)C)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C32H41ClF2N6O4/c1-30(2,3)44-28(42)40-13-10-19(11-14-40)24-15-22-21(9-12-36-27(22)38-24)26-23(33)7-8-25(39-26)37-17-20-16-32(34,35)18-41(20)29(43)45-31(4,5)6/h7-9,12,15,19-20H,10-11,13-14,16-18H2,1-6H3,(H,36,38)(H,37,39)/t20-/m1/s1
InChIKeyPTQWNQGOCYBJAI-HXUWFJFHSA-N
MW647.17 g/mol
LogP7.45
Rot. Bonds5

About tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 90412834) has the molecular formula C32H41ClF2N6O4 and a molecular weight of 647.17 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID90412834
Molecular FormulaC32H41ClF2N6O4
Molecular Weight647.17 g/mol
Exact Mass646.28
IUPAC Nametert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(-c4nc(NC[C@H]5CC(F)(F)CN5C(=O)OC(C)(C)C)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C32H41ClF2N6O4/c1-30(2,3)44-28(42)40-13-10-19(11-14-40)24-15-22-21(9-12-36-27(22)38-24)26-23(33)7-8-25(39-26)37-17-20-16-32(34,35)18-41(20)29(43)45-31(4,5)6/h7-9,12,15,19-20H,10-11,13-14,16-18H2,1-6H3,(H,36,38)(H,37,39)/t20-/m1/s1
InChIKeyPTQWNQGOCYBJAI-HXUWFJFHSA-N
XLogP7.45
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90412834) is tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(-c4nc(NC[C@H]5CC(F)(F)CN5C(=O)OC(C)(C)C)ccc4Cl)ccnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is PTQWNQGOCYBJAI-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H41ClF2N6O4/c1-30(2,3)44-28(42)40-13-10-19(11-14-40)24-15-22-21(9-12-36-27(22)38-24)26-23(33)7-8-25(39-26)37-17-20-16-32(34,35)18-41(20)29(43)45-31(4,5)6/h7-9,12,15,19-20H,10-11,13-14,16-18H2,1-6H3,(H,36,38)(H,37,39)/t20-/m1/s1.
What are the key properties of tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 647.17 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-[4-[3-chloro-6-[[(2R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90412834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).