5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate

C45H40Br2Cl2N8O3 — CID 157329473

IUPAC5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncc(Br)cc23)cn1.Clc1ccc(CNc2ccc(Cc3c[nH]c4ncc(Br)cc34)cn2)cc1
InChIInChI=1S/C25H24BrClN4O3.C20H16BrClN4/c1-25(2,3)34-24(33)31(14-15-4-7-18(27)8-5-15)21-9-6-16(11-28-21)22(32)20-13-30-23-19(20)10-17(26)12-29-23;21-16-8-18-15(11-25-20(18)26-12-16)7-14-3-6-19(24-10-14)23-9-13-1-4-17(22)5-2-13/h4-13,22,32H,14H2,1-3H3,(H,29,30);1-6,8,10-12H,7,9H2,(H,23,24)(H,25,26)
InChIKeyBFCRGOIAGVSHCC-UHFFFAOYSA-N
MW971.58 g/mol
LogP11.97
Rot. Bonds10

About 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate

5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 157329473) has the molecular formula C45H40Br2Cl2N8O3 and a molecular weight of 971.58 g/mol. Its IUPAC name is 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate.

Molecular Properties

Compound Name5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
PubChem CID157329473
Molecular FormulaC45H40Br2Cl2N8O3
Molecular Weight971.58 g/mol
Exact Mass968.10
IUPAC Name5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncc(Br)cc23)cn1.Clc1ccc(CNc2ccc(Cc3c[nH]c4ncc(Br)cc34)cn2)cc1
InChIInChI=1S/C25H24BrClN4O3.C20H16BrClN4/c1-25(2,3)34-24(33)31(14-15-4-7-18(27)8-5-15)21-9-6-16(11-28-21)22(32)20-13-30-23-19(20)10-17(26)12-29-23;21-16-8-18-15(11-25-20(18)26-12-16)7-14-3-6-19(24-10-14)23-9-13-1-4-17(22)5-2-13/h4-13,22,32H,14H2,1-3H3,(H,29,30);1-6,8,10-12H,7,9H2,(H,23,24)(H,25,26)
InChIKeyBFCRGOIAGVSHCC-UHFFFAOYSA-N
XLogP11.97
TPSA144.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.58
LogP ≤ 511.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate with MolForge

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Related Compounds

alpha-[6-(Di-Boc-amino)-3-pyridyl]-5-chloro-1H-pyrrolo[2,3-b]pyridine-3-methanol
CID 122675055
tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[ethoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
CID 58087340
tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-methoxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
CID 58087458
tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
CID 58087706
tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
CID 58087714
(4-chloro-benzyl)-6-chloro-5-[hydroxy-(1H-pyrrolo[2,3-b]pyridin-3-yl)-methyl]-pyridin-2-yl-carbamic acid tert-butyl ester
CID 58442093
tert-butyl N-[(4-chlorophenyl)methyl]-N-[5-[methoxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]carbamate
CID 59506890
(5-[(5-Bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxy-methyl]-pyridin-2-yl)-(4-chloro-benzyl)-carbamic acid tert-butyl ester
CID 59593354
tert-butyl N-[5-[(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
CID 67571011
tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate
CID 68810438
tert-butyl N-[6-chloro-2-[(4-chlorophenyl)methyl]-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1H-pyridin-2-yl]carbamate
CID 68824195
tert-butyl N-[6-chloro-5-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-pyridinyl]-N-[(4-chloro-3-iodocyclohexa-1,5-dien-1-yl)methyl]carbamate
CID 89270258

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate (CID 157329473) is 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncc(Br)cc23)cn1.Clc1ccc(CNc2ccc(Cc3c[nH]c4ncc(Br)cc34)cn2)cc1.
What is the InChIKey of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is BFCRGOIAGVSHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN4O3.C20H16BrClN4/c1-25(2,3)34-24(33)31(14-15-4-7-18(27)8-5-15)21-9-6-16(11-28-21)22(32)20-13-30-23-19(20)10-17(26)12-29-23;21-16-8-18-15(11-25-20(18)26-12-16)7-14-3-6-19(24-10-14)23-9-13-1-4-17(22)5-2-13/h4-13,22,32H,14H2,1-3H3,(H,29,30);1-6,8,10-12H,7,9H2,(H,23,24)(H,25,26).
What are the key properties of 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 971.58 g/mol, XLogP of 11.97, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[(4-chlorophenyl)methyl]pyridin-2-amine;tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 157329473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).