N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C33H30F2N6O3 — CID 67086394

IUPACN-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)Oc1cc(CNc2ncccc2C(=O)Nc2ccc(F)c(F)c2)cc(-c2c[nH]c3ncc(C(=O)NC4CC4)cc23)c1
InChIInChI=1S/C33H30F2N6O3/c1-18(2)44-24-11-19(15-37-30-25(4-3-9-36-30)33(43)41-23-7-8-28(34)29(35)14-23)10-20(12-24)27-17-39-31-26(27)13-21(16-38-31)32(42)40-22-5-6-22/h3-4,7-14,16-18,22H,5-6,15H2,1-2H3,(H,36,37)(H,38,39)(H,40,42)(H,41,43)
InChIKeyOHLNHCVCADNWFX-UHFFFAOYSA-N
MW596.64 g/mol
LogP6.45
Rot. Bonds10

About N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 67086394) has the molecular formula C33H30F2N6O3 and a molecular weight of 596.64 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID67086394
Molecular FormulaC33H30F2N6O3
Molecular Weight596.64 g/mol
Exact Mass596.23
IUPAC NameN-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESCC(C)Oc1cc(CNc2ncccc2C(=O)Nc2ccc(F)c(F)c2)cc(-c2c[nH]c3ncc(C(=O)NC4CC4)cc23)c1
InChIInChI=1S/C33H30F2N6O3/c1-18(2)44-24-11-19(15-37-30-25(4-3-9-36-30)33(43)41-23-7-8-28(34)29(35)14-23)10-20(12-24)27-17-39-31-26(27)13-21(16-38-31)32(42)40-22-5-6-22/h3-4,7-14,16-18,22H,5-6,15H2,1-2H3,(H,36,37)(H,38,39)(H,40,42)(H,41,43)
InChIKeyOHLNHCVCADNWFX-UHFFFAOYSA-N
XLogP6.45
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 67086394) is N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is CC(C)Oc1cc(CNc2ncccc2C(=O)Nc2ccc(F)c(F)c2)cc(-c2c[nH]c3ncc(C(=O)NC4CC4)cc23)c1.
What is the InChIKey of N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is OHLNHCVCADNWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F2N6O3/c1-18(2)44-24-11-19(15-37-30-25(4-3-9-36-30)33(43)41-23-7-8-28(34)29(35)14-23)10-20(12-24)27-17-39-31-26(27)13-21(16-38-31)32(42)40-22-5-6-22/h3-4,7-14,16-18,22H,5-6,15H2,1-2H3,(H,36,37)(H,38,39)(H,40,42)(H,41,43).
What are the key properties of N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 596.64 g/mol, XLogP of 6.45, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[3-[[[3-[(3,4-difluorophenyl)carbamoyl]-2-pyridinyl]amino]methyl]-5-propan-2-yloxyphenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 67086394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).