N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde

C23H24F2N6O3 — CID 176677777

IUPACN-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde
SMILESCNc1cncc(-n2ccc3cc(CCC(F)(F)CCNC=O)cnc32)c1.O=Cc1ccno1
InChIInChI=1S/C19H21F2N5O.C4H3NO2/c1-22-16-9-17(12-24-11-16)26-7-3-15-8-14(10-25-18(15)26)2-4-19(20,21)5-6-23-13-27;6-3-4-1-2-5-7-4/h3,7-13,22H,2,4-6H2,1H3,(H,23,27);1-3H
InChIKeyCLZLVPLEVGLCJG-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.65
Rot. Bonds10

About N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde

N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde (PubChem CID 176677777) has the molecular formula C23H24F2N6O3 and a molecular weight of 470.48 g/mol. Its IUPAC name is N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde.

Molecular Properties

Compound NameN-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde
PubChem CID176677777
Molecular FormulaC23H24F2N6O3
Molecular Weight470.48 g/mol
Exact Mass470.19
IUPAC NameN-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde
SMILESCNc1cncc(-n2ccc3cc(CCC(F)(F)CCNC=O)cnc32)c1.O=Cc1ccno1
InChIInChI=1S/C19H21F2N5O.C4H3NO2/c1-22-16-9-17(12-24-11-16)26-7-3-15-8-14(10-25-18(15)26)2-4-19(20,21)5-6-23-13-27;6-3-4-1-2-5-7-4/h3,7-13,22H,2,4-6H2,1H3,(H,23,27);1-3H
InChIKeyCLZLVPLEVGLCJG-UHFFFAOYSA-N
XLogP3.65
TPSA114.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde?
The IUPAC name of N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde (CID 176677777) is N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde.
What is the SMILES notation for N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde?
The canonical SMILES for N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde is CNc1cncc(-n2ccc3cc(CCC(F)(F)CCNC=O)cnc32)c1.O=Cc1ccno1.
What is the InChIKey of N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde?
The InChIKey is CLZLVPLEVGLCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5O.C4H3NO2/c1-22-16-9-17(12-24-11-16)26-7-3-15-8-14(10-25-18(15)26)2-4-19(20,21)5-6-23-13-27;6-3-4-1-2-5-7-4/h3,7-13,22H,2,4-6H2,1H3,(H,23,27);1-3H.
What are the key properties of N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde?
N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde has a molecular weight of 470.48 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-5-[1-[5-(methylamino)-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]pentyl]formamide;1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 176677777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).