tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone — IUPAC name, SMILES, InChIKey & properties

Name: tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone

tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone (PubChem CID 159833308) has the molecular formula C60H76BBrN16O8 and a molecular weight of 1240.09 g/mol. Its IUPAC name is tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone.

Molecular Properties

Compound Name	tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone
PubChem CID	159833308
Molecular Formula	C60H76BBrN16O8
Molecular Weight	1240.09 g/mol
Exact Mass	1238.53
IUPAC Name	tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone
SMILES	CC(C)(C)OC(=O)N1CCCN(c2ccc3[nH]c(C(=O)c4ccc(Br)nc4)nc3n2)CC1.Cc1n[nH]c(C)c1-c1cc(C(=O)c2nc3nc(N4CCCNCC4)ccc3[nH]2)ccn1.Cc1nn(C(=O)OC(C)(C)C)c(C)c1B1OC(C)(C)C(C)(C)O1
InChI	InChI=1S/C22H25BrN6O3.C22H24N8O.C16H27BN2O4/c1-22(2,3)32-21(31)29-10-4-9-28(11-12-29)17-8-6-15-19(26-17)27-20(25-15)18(30)14-5-7-16(23)24-13-14;1-13-19(14(2)29-28-13)17-12-15(6-8-24-17)20(31)22-25-16-4-5-18(26-21(16)27-22)30-10-3-7-23-9-11-30;1-10-12(17-22-15(6,7)16(8,9)23-17)11(2)19(18-10)13(20)21-14(3,4)5/h5-8,13H,4,9-12H2,1-3H3,(H,25,26,27);4-6,8,12,23H,3,7,9-11H2,1-2H3,(H,28,29)(H,25,26,27);1-9H3
InChIKey	NNSPQBVNHVIFIT-UHFFFAOYSA-N
XLogP	8.77
TPSA	282.37 Å²
H-Bond Donors	4
H-Bond Acceptors	20
Rotatable Bonds	8
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.09
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone?

The IUPAC name of tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone (CID 159833308) is tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone.

What is the SMILES notation for tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone?

The canonical SMILES for tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone is CC(C)(C)OC(=O)N1CCCN(c2ccc3[nH]c(C(=O)c4ccc(Br)nc4)nc3n2)CC1.Cc1n[nH]c(C)c1-c1cc(C(=O)c2nc3nc(N4CCCNCC4)ccc3[nH]2)ccn1.Cc1nn(C(=O)OC(C)(C)C)c(C)c1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone?

The InChIKey is NNSPQBVNHVIFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O3.C22H24N8O.C16H27BN2O4/c1-22(2,3)32-21(31)29-10-4-9-28(11-12-29)17-8-6-15-19(26-17)27-20(25-15)18(30)14-5-7-16(23)24-13-14;1-13-19(14(2)29-28-13)17-12-15(6-8-24-17)20(31)22-25-16-4-5-18(26-21(16)27-22)30-10-3-7-23-9-11-30;1-10-12(17-22-15(6,7)16(8,9)23-17)11(2)19(18-10)13(20)21-14(3,4)5/h5-8,13H,4,9-12H2,1-3H3,(H,25,26,27);4-6,8,12,23H,3,7,9-11H2,1-2H3,(H,28,29)(H,25,26,27);1-9H3.

What are the key properties of tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone?

Where does this data come from?

All data for tert-butyl 4-[2-(6-bromopyridine-3-carbonyl)-1H-imidazo[4,5-b]pyridin-5-yl]-1,4-diazepane-1-carboxylate;tert-butyl 3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate;[5-(1,4-diazepan-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)-4-pyridinyl]methanone is sourced from PubChem (CID 159833308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).