4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide

C24H26BrN7O — CID 58893487

IUPAC4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ncc5c4)c(Br)cnc3[nH]2)CC1
InChIInChI=1S/C24H26BrN7O/c1-24(2,3)30-23(33)32-8-6-14(7-9-32)20-11-17-21(18(25)13-26-22(17)29-20)28-16-4-5-19-15(10-16)12-27-31-19/h4-6,10-13H,7-9H2,1-3H3,(H,27,31)(H,30,33)(H2,26,28,29)
InChIKeyDHDXQNIGXDAFMI-UHFFFAOYSA-N
MW508.42 g/mol
LogP5.54
Rot. Bonds3

About 4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide

4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 58893487) has the molecular formula C24H26BrN7O and a molecular weight of 508.42 g/mol. Its IUPAC name is 4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID58893487
Molecular FormulaC24H26BrN7O
Molecular Weight508.42 g/mol
Exact Mass507.14
IUPAC Name4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ncc5c4)c(Br)cnc3[nH]2)CC1
InChIInChI=1S/C24H26BrN7O/c1-24(2,3)30-23(33)32-8-6-14(7-9-32)20-11-17-21(18(25)13-26-22(17)29-20)28-16-4-5-19-15(10-16)12-27-31-19/h4-6,10-13H,7-9H2,1-3H3,(H,27,31)(H,30,33)(H2,26,28,29)
InChIKeyDHDXQNIGXDAFMI-UHFFFAOYSA-N
XLogP5.54
TPSA101.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.42
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide (CID 58893487) is 4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide is CC(C)(C)NC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ncc5c4)c(Br)cnc3[nH]2)CC1.
What is the InChIKey of 4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is DHDXQNIGXDAFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN7O/c1-24(2,3)30-23(33)32-8-6-14(7-9-32)20-11-17-21(18(25)13-26-22(17)29-20)28-16-4-5-19-15(10-16)12-27-31-19/h4-6,10-13H,7-9H2,1-3H3,(H,27,31)(H,30,33)(H2,26,28,29).
What are the key properties of 4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 508.42 g/mol, XLogP of 5.54, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-(1H-indazol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-tert-butyl-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 58893487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).