[4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate

C27H25N5O4 — CID 176618164

IUPAC[4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate
SMILESO=COCn1cc(-c2ccnc(-c3ccc(C(=O)NC4CCOCC4)cc3)c2)c(-c2ccccn2)n1
InChIInChI=1S/C27H25N5O4/c33-18-36-17-32-16-23(26(31-32)24-3-1-2-11-28-24)21-8-12-29-25(15-21)19-4-6-20(7-5-19)27(34)30-22-9-13-35-14-10-22/h1-8,11-12,15-16,18,22H,9-10,13-14,17H2,(H,30,34)
InChIKeyUIPUJBCBDOCUIB-UHFFFAOYSA-N
MW483.53 g/mol
LogP3.71
Rot. Bonds8

About [4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate

[4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate (PubChem CID 176618164) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is [4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate.

Molecular Properties

Compound Name[4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate
PubChem CID176618164
Molecular FormulaC27H25N5O4
Molecular Weight483.53 g/mol
Exact Mass483.19
IUPAC Name[4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate
SMILESO=COCn1cc(-c2ccnc(-c3ccc(C(=O)NC4CCOCC4)cc3)c2)c(-c2ccccn2)n1
InChIInChI=1S/C27H25N5O4/c33-18-36-17-32-16-23(26(31-32)24-3-1-2-11-28-24)21-8-12-29-25(15-21)19-4-6-20(7-5-19)27(34)30-22-9-13-35-14-10-22/h1-8,11-12,15-16,18,22H,9-10,13-14,17H2,(H,30,34)
InChIKeyUIPUJBCBDOCUIB-UHFFFAOYSA-N
XLogP3.71
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

lithium N-(oxan-4-yl)-4-[4-[1-(oxomethoxymethyl)-3-pyridin-2-ylpyrazol-4-yl]-2-pyridinyl]benzamide
CID 176618163
4-(4-ethyl-2-pyridinyl)-N-(oxan-4-yl)benzamide
CID 167003948
2-[4-(cyclopropylcarbamoyl)phenyl]-N-(2-morpholin-4-ylethyl)pyridine-4-carboxamide
CID 117088266
N-cyclohexyl-4-(4-methyl-2-pyridinyl)benzamide
CID 59672894
N-(4-oxobutyl)-4-pyridin-2-ylbenzamide
CID 86091874
3-(1,3-dimethylpyrazol-4-yl)-N-(oxan-4-yl)benzamide
CID 118792986
N-[1-[4-[4-(3-imino-3-pyridin-2-ylprop-1-en-2-yl)-2-pyridinyl]phenyl]ethenyl]oxan-4-amine
CID 174245165
3-(oxan-4-ylcarbamoyl)benzoic acid
CID 43610555
N-(oxan-4-yl)-4-[3-(quinolin-8-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
CID 135353695
N-[4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)-2-pyridinyl]phenyl]oxane-4-carboxamide
CID 11626023
4-(3-methoxy-2-pyridinyl)-N-[(3S)-oxolan-3-yl]benzamide
CID 126447092
N-(3-methoxypropyl)-4-pyridin-2-ylbenzamide
CID 110464861

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate?
The IUPAC name of [4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate (CID 176618164) is [4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate.
What is the SMILES notation for [4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate?
The canonical SMILES for [4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate is O=COCn1cc(-c2ccnc(-c3ccc(C(=O)NC4CCOCC4)cc3)c2)c(-c2ccccn2)n1.
What is the InChIKey of [4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate?
The InChIKey is UIPUJBCBDOCUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c33-18-36-17-32-16-23(26(31-32)24-3-1-2-11-28-24)21-8-12-29-25(15-21)19-4-6-20(7-5-19)27(34)30-22-9-13-35-14-10-22/h1-8,11-12,15-16,18,22H,9-10,13-14,17H2,(H,30,34).
What are the key properties of [4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate?
[4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate has a molecular weight of 483.53 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(oxan-4-ylcarbamoyl)phenyl]-4-pyridinyl]-3-pyridin-2-ylpyrazol-1-yl]methyl formate is sourced from PubChem (CID 176618164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).