tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate

C33H38F4N6O4 — CID 156829146

IUPACtert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
SMILESCc1c(-c2cc3ccc(C(C)(O)C(F)(F)F)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C33H38F4N6O4/c1-18-24-10-8-21(29(44)41-16-22(34)13-23(17-41)38-30(45)47-31(2,3)4)15-43(24)40-27(18)25-12-20-9-11-26(32(5,46)33(35,36)37)39-28(20)42(25)14-19-6-7-19/h8-12,15,19,22-23,46H,6-7,13-14,16-17H2,1-5H3,(H,38,45)/t22-,23-,32?/m1/s1
InChIKeyBOYOSDNGLYRBCB-ADGSLESKSA-N
MW658.70 g/mol
LogP5.92
Rot. Bonds6

About tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate (PubChem CID 156829146) has the molecular formula C33H38F4N6O4 and a molecular weight of 658.70 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
PubChem CID156829146
Molecular FormulaC33H38F4N6O4
Molecular Weight658.70 g/mol
Exact Mass658.29
IUPAC Nametert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
SMILESCc1c(-c2cc3ccc(C(C)(O)C(F)(F)F)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C33H38F4N6O4/c1-18-24-10-8-21(29(44)41-16-22(34)13-23(17-41)38-30(45)47-31(2,3)4)15-43(24)40-27(18)25-12-20-9-11-26(32(5,46)33(35,36)37)39-28(20)42(25)14-19-6-7-19/h8-12,15,19,22-23,46H,6-7,13-14,16-17H2,1-5H3,(H,38,45)/t22-,23-,32?/m1/s1
InChIKeyBOYOSDNGLYRBCB-ADGSLESKSA-N
XLogP5.92
TPSA113.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate (CID 156829146) is tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate is Cc1c(-c2cc3ccc(C(C)(O)C(F)(F)F)nc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C3)ccc12.
What is the InChIKey of tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
The InChIKey is BOYOSDNGLYRBCB-ADGSLESKSA-N. The full InChI is InChI=1S/C33H38F4N6O4/c1-18-24-10-8-21(29(44)41-16-22(34)13-23(17-41)38-30(45)47-31(2,3)4)15-43(24)40-27(18)25-12-20-9-11-26(32(5,46)33(35,36)37)39-28(20)42(25)14-19-6-7-19/h8-12,15,19,22-23,46H,6-7,13-14,16-17H2,1-5H3,(H,38,45)/t22-,23-,32?/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate has a molecular weight of 658.70 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 156829146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).