1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide

C26H31ClF2N4O2S — CID 163260774

IUPAC1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide
SMILESCN1CCC(F)(F)CC1.NC=O.O=Cc1cnc2c(ccn2-c2cc(Cl)cc(C3CCSCC3)c2)c1
InChIInChI=1S/C19H17ClN2OS.C6H11F2N.CH3NO/c20-17-8-16(14-2-5-24-6-3-14)9-18(10-17)22-4-1-15-7-13(12-23)11-21-19(15)22;1-9-4-2-6(7,8)3-5-9;2-1-3/h1,4,7-12,14H,2-3,5-6H2;2-5H2,1H3;1H,(H2,2,3)
InChIKeyOASMNADJFMGFQR-UHFFFAOYSA-N
MW537.08 g/mol
LogP5.55
Rot. Bonds3

About 1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide

1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide (PubChem CID 163260774) has the molecular formula C26H31ClF2N4O2S and a molecular weight of 537.08 g/mol. Its IUPAC name is 1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide.

Molecular Properties

Compound Name1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide
PubChem CID163260774
Molecular FormulaC26H31ClF2N4O2S
Molecular Weight537.08 g/mol
Exact Mass536.18
IUPAC Name1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide
SMILESCN1CCC(F)(F)CC1.NC=O.O=Cc1cnc2c(ccn2-c2cc(Cl)cc(C3CCSCC3)c2)c1
InChIInChI=1S/C19H17ClN2OS.C6H11F2N.CH3NO/c20-17-8-16(14-2-5-24-6-3-14)9-18(10-17)22-4-1-15-7-13(12-23)11-21-19(15)22;1-9-4-2-6(7,8)3-5-9;2-1-3/h1,4,7-12,14H,2-3,5-6H2;2-5H2,1H3;1H,(H2,2,3)
InChIKeyOASMNADJFMGFQR-UHFFFAOYSA-N
XLogP5.55
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.08
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide?
The IUPAC name of 1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide (CID 163260774) is 1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide.
What is the SMILES notation for 1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide?
The canonical SMILES for 1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide is CN1CCC(F)(F)CC1.NC=O.O=Cc1cnc2c(ccn2-c2cc(Cl)cc(C3CCSCC3)c2)c1.
What is the InChIKey of 1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide?
The InChIKey is OASMNADJFMGFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2OS.C6H11F2N.CH3NO/c20-17-8-16(14-2-5-24-6-3-14)9-18(10-17)22-4-1-15-7-13(12-23)11-21-19(15)22;1-9-4-2-6(7,8)3-5-9;2-1-3/h1,4,7-12,14H,2-3,5-6H2;2-5H2,1H3;1H,(H2,2,3).
What are the key properties of 1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide?
1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide has a molecular weight of 537.08 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(thian-4-yl)phenyl]pyrrolo[2,3-b]pyridine-5-carbaldehyde;4,4-difluoro-1-methylpiperidine;formamide is sourced from PubChem (CID 163260774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).