tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H29ClF2N4O4 — CID 174161880

IUPACtert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Cc2cncc3c2ccn3-c2ccc(Cl)cc2F)c1F
InChIInChI=1S/C29H29ClF2N4O4/c1-28(2,3)39-26(37)36(27(38)40-29(4,5)6)25-24(32)17(9-11-34-25)13-18-15-33-16-23-20(18)10-12-35(23)22-8-7-19(30)14-21(22)31/h7-12,14-16H,13H2,1-6H3
InChIKeyIINTXLRXMVXLKF-UHFFFAOYSA-N
MW571.02 g/mol
LogP7.62
Rot. Bonds4

About tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 174161880) has the molecular formula C29H29ClF2N4O4 and a molecular weight of 571.02 g/mol. Its IUPAC name is tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID174161880
Molecular FormulaC29H29ClF2N4O4
Molecular Weight571.02 g/mol
Exact Mass570.18
IUPAC Nametert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Cc2cncc3c2ccn3-c2ccc(Cl)cc2F)c1F
InChIInChI=1S/C29H29ClF2N4O4/c1-28(2,3)39-26(37)36(27(38)40-29(4,5)6)25-24(32)17(9-11-34-25)13-18-15-33-16-23-20(18)10-12-35(23)22-8-7-19(30)14-21(22)31/h7-12,14-16H,13H2,1-6H3
InChIKeyIINTXLRXMVXLKF-UHFFFAOYSA-N
XLogP7.62
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.02
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 174161880) is tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nccc(Cc2cncc3c2ccn3-c2ccc(Cl)cc2F)c1F.
What is the InChIKey of tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is IINTXLRXMVXLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N4O4/c1-28(2,3)39-26(37)36(27(38)40-29(4,5)6)25-24(32)17(9-11-34-25)13-18-15-33-16-23-20(18)10-12-35(23)22-8-7-19(30)14-21(22)31/h7-12,14-16H,13H2,1-6H3.
What are the key properties of tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 571.02 g/mol, XLogP of 7.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[1-(4-chloro-2-fluorophenyl)pyrrolo[2,3-c]pyridin-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 174161880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).