N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde

C27H31F2N7O2 — CID 176661471

IUPACN-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCN1CCC(F)(F)CC1.Cc1cncc(-n2ccc3cc(C=O)cnc32)c1.O=CNc1ccn(C2CC2)n1
InChIInChI=1S/C14H11N3O.C7H9N3O.C6H11F2N/c1-10-4-13(8-15-6-10)17-3-2-12-5-11(9-18)7-16-14(12)17;11-5-8-7-3-4-10(9-7)6-1-2-6;1-9-4-2-6(7,8)3-5-9/h2-9H,1H3;3-6H,1-2H2,(H,8,9,11);2-5H2,1H3
InChIKeyHYOQSKJCEVOHFP-UHFFFAOYSA-N
MW523.59 g/mol
LogP4.68
Rot. Bonds5

About N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde

N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde (PubChem CID 176661471) has the molecular formula C27H31F2N7O2 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde.

Molecular Properties

Compound NameN-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
PubChem CID176661471
Molecular FormulaC27H31F2N7O2
Molecular Weight523.59 g/mol
Exact Mass523.25
IUPAC NameN-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde
SMILESCN1CCC(F)(F)CC1.Cc1cncc(-n2ccc3cc(C=O)cnc32)c1.O=CNc1ccn(C2CC2)n1
InChIInChI=1S/C14H11N3O.C7H9N3O.C6H11F2N/c1-10-4-13(8-15-6-10)17-3-2-12-5-11(9-18)7-16-14(12)17;11-5-8-7-3-4-10(9-7)6-1-2-6;1-9-4-2-6(7,8)3-5-9/h2-9H,1H3;3-6H,1-2H2,(H,8,9,11);2-5H2,1H3
InChIKeyHYOQSKJCEVOHFP-UHFFFAOYSA-N
XLogP4.68
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The IUPAC name of N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde (CID 176661471) is N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde.
What is the SMILES notation for N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The canonical SMILES for N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde is CN1CCC(F)(F)CC1.Cc1cncc(-n2ccc3cc(C=O)cnc32)c1.O=CNc1ccn(C2CC2)n1.
What is the InChIKey of N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde?
The InChIKey is HYOQSKJCEVOHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O.C7H9N3O.C6H11F2N/c1-10-4-13(8-15-6-10)17-3-2-12-5-11(9-18)7-16-14(12)17;11-5-8-7-3-4-10(9-7)6-1-2-6;1-9-4-2-6(7,8)3-5-9/h2-9H,1H3;3-6H,1-2H2,(H,8,9,11);2-5H2,1H3.
What are the key properties of N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde?
N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde has a molecular weight of 523.59 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylpyrazol-3-yl)formamide;4,4-difluoro-1-methylpiperidine;1-(5-methyl-3-pyridinyl)pyrrolo[2,3-b]pyridine-5-carbaldehyde is sourced from PubChem (CID 176661471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).