N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine

C29H24F2N4O — CID 135454941

IUPACN-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine
SMILESFc1cccc(-c2cnoc2-c2c[nH]c3ncc(C4=CCC(NCc5ccccc5)CC4)cc23)c1F
InChIInChI=1S/C29H24F2N4O/c30-26-8-4-7-22(27(26)31)25-17-35-36-28(25)24-16-34-29-23(24)13-20(15-33-29)19-9-11-21(12-10-19)32-14-18-5-2-1-3-6-18/h1-9,13,15-17,21,32H,10-12,14H2,(H,33,34)
InChIKeyDPJFKSKICSUNBJ-UHFFFAOYSA-N
MW482.53 g/mol
LogP6.89
Rot. Bonds6

About N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine

N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine (PubChem CID 135454941) has the molecular formula C29H24F2N4O and a molecular weight of 482.53 g/mol. Its IUPAC name is N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine.

Molecular Properties

Compound NameN-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine
PubChem CID135454941
Molecular FormulaC29H24F2N4O
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC NameN-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine
SMILESFc1cccc(-c2cnoc2-c2c[nH]c3ncc(C4=CCC(NCc5ccccc5)CC4)cc23)c1F
InChIInChI=1S/C29H24F2N4O/c30-26-8-4-7-22(27(26)31)25-17-35-36-28(25)24-16-34-29-23(24)13-20(15-33-29)19-9-11-21(12-10-19)32-14-18-5-2-1-3-6-18/h1-9,13,15-17,21,32H,10-12,14H2,(H,33,34)
InChIKeyDPJFKSKICSUNBJ-UHFFFAOYSA-N
XLogP6.89
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine?
The IUPAC name of N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine (CID 135454941) is N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine.
What is the SMILES notation for N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine?
The canonical SMILES for N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine is Fc1cccc(-c2cnoc2-c2c[nH]c3ncc(C4=CCC(NCc5ccccc5)CC4)cc23)c1F.
What is the InChIKey of N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine?
The InChIKey is DPJFKSKICSUNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O/c30-26-8-4-7-22(27(26)31)25-17-35-36-28(25)24-16-34-29-23(24)13-20(15-33-29)19-9-11-21(12-10-19)32-14-18-5-2-1-3-6-18/h1-9,13,15-17,21,32H,10-12,14H2,(H,33,34).
What are the key properties of N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine?
N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine has a molecular weight of 482.53 g/mol, XLogP of 6.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-amine is sourced from PubChem (CID 135454941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).