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

C32H42ClFN6O4 — CID 90412553

IUPACtert-butyl 4-[4-[3-chloro-6-[[(2R,4R)-4-fluoro-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]5C[C@@H](F)CN5C(=O)OC(C)(C)C)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C32H42ClFN6O4/c1-31(2,3)43-29(41)39-13-10-19(11-14-39)25-16-23-22(9-12-35-28(23)37-25)27-24(33)7-8-26(38-27)36-17-21-15-20(34)18-40(21)30(42)44-32(4,5)6/h7-9,12,16,19-21H,10-11,13-15,17-18H2,1-6H3,(H,35,37)(H,36,38)/t20-,21-/m1/s1
InChIKeyQYIWFGILIFQHSA-NHCUHLMSSA-N
MW629.18 g/mol
LogP7.15
Rot. Bonds5

About tert-butyl 4-[4-[3-chloro-6-[[(2R,4R)-4-fluoro-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,4R)-4-fluoro-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 90412553) has the molecular formula C32H42ClFN6O4 and a molecular weight of 629.18 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-chloro-6-[[(2R,4R)-4-fluoro-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,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID90412553
Molecular FormulaC32H42ClFN6O4
Molecular Weight629.18 g/mol
Exact Mass628.29
IUPAC Nametert-butyl 4-[4-[3-chloro-6-[[(2R,4R)-4-fluoro-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]5C[C@@H](F)CN5C(=O)OC(C)(C)C)ccc4Cl)ccnc3[nH]2)CC1
InChIInChI=1S/C32H42ClFN6O4/c1-31(2,3)43-29(41)39-13-10-19(11-14-39)25-16-23-22(9-12-35-28(23)37-25)27-24(33)7-8-26(38-27)36-17-21-15-20(34)18-40(21)30(42)44-32(4,5)6/h7-9,12,16,19-21H,10-11,13-15,17-18H2,1-6H3,(H,35,37)(H,36,38)/t20-,21-/m1/s1
InChIKeyQYIWFGILIFQHSA-NHCUHLMSSA-N
XLogP7.15
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.18
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[3-chloro-6-[[(2R,4R)-4-fluoro-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,4R)-4-fluoro-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,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90412553) is tert-butyl 4-[4-[3-chloro-6-[[(2R,4R)-4-fluoro-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,4R)-4-fluoro-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,4R)-4-fluoro-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]5C[C@@H](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,4R)-4-fluoro-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 QYIWFGILIFQHSA-NHCUHLMSSA-N. The full InChI is InChI=1S/C32H42ClFN6O4/c1-31(2,3)43-29(41)39-13-10-19(11-14-39)25-16-23-22(9-12-35-28(23)37-25)27-24(33)7-8-26(38-27)36-17-21-15-20(34)18-40(21)30(42)44-32(4,5)6/h7-9,12,16,19-21H,10-11,13-15,17-18H2,1-6H3,(H,35,37)(H,36,38)/t20-,21-/m1/s1.
What are the key properties of tert-butyl 4-[4-[3-chloro-6-[[(2R,4R)-4-fluoro-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,4R)-4-fluoro-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 629.18 g/mol, XLogP of 7.15, 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,4R)-4-fluoro-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 90412553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).