2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde

C18H17ClF2N3O2P — CID 130389953

IUPAC2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde
SMILES[H]/P=C1\c2ccnc(C=O)c2CN1C(C)c1cnc(OCC(C)(F)F)c(Cl)c1
InChIInChI=1S/C18H17ClF2N3O2P/c1-10(11-5-14(19)16(23-6-11)26-9-18(2,20)21)24-7-13-12(17(24)27)3-4-22-15(13)8-25/h3-6,8,10,27H,7,9H2,1-2H3
InChIKeyALNJQFAAFBOQGZ-UHFFFAOYSA-N
MW411.78 g/mol
LogP4.17
Rot. Bonds6

About 2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde

2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde (PubChem CID 130389953) has the molecular formula C18H17ClF2N3O2P and a molecular weight of 411.78 g/mol. Its IUPAC name is 2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde
PubChem CID130389953
Molecular FormulaC18H17ClF2N3O2P
Molecular Weight411.78 g/mol
Exact Mass411.07
IUPAC Name2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde
SMILES[H]/P=C1\c2ccnc(C=O)c2CN1C(C)c1cnc(OCC(C)(F)F)c(Cl)c1
InChIInChI=1S/C18H17ClF2N3O2P/c1-10(11-5-14(19)16(23-6-11)26-9-18(2,20)21)24-7-13-12(17(24)27)3-4-22-15(13)8-25/h3-6,8,10,27H,7,9H2,1-2H3
InChIKeyALNJQFAAFBOQGZ-UHFFFAOYSA-N
XLogP4.17
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.78
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde?
The IUPAC name of 2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde (CID 130389953) is 2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde?
The canonical SMILES for 2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde is [H]/P=C1\c2ccnc(C=O)c2CN1C(C)c1cnc(OCC(C)(F)F)c(Cl)c1.
What is the InChIKey of 2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde?
The InChIKey is ALNJQFAAFBOQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N3O2P/c1-10(11-5-14(19)16(23-6-11)26-9-18(2,20)21)24-7-13-12(17(24)27)3-4-22-15(13)8-25/h3-6,8,10,27H,7,9H2,1-2H3.
What are the key properties of 2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde?
2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde has a molecular weight of 411.78 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-chloro-6-(2,2-difluoropropoxy)-3-pyridinyl]ethyl]-1-phosphanylidene-3H-pyrrolo[3,4-c]pyridine-4-carbaldehyde is sourced from PubChem (CID 130389953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).