N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide

C25H30N8O3 — CID 163676403

IUPACN-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide
SMILESCC1C=NC(c2nn(C3CN(C(=O)NC(C)(C)C)C3)cc2NC(=O)c2ccc(-c3cn[nH]c3)o2)=CC1
InChIInChI=1S/C25H30N8O3/c1-15-5-6-18(26-9-15)22-19(29-23(34)21-8-7-20(36-21)16-10-27-28-11-16)14-33(31-22)17-12-32(13-17)24(35)30-25(2,3)4/h6-11,14-15,17H,5,12-13H2,1-4H3,(H,27,28)(H,29,34)(H,30,35)
InChIKeyJHBSBEPROVOWIV-UHFFFAOYSA-N
MW490.57 g/mol
LogP3.93
Rot. Bonds5

About N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide

N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide (PubChem CID 163676403) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide
PubChem CID163676403
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC NameN-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide
SMILESCC1C=NC(c2nn(C3CN(C(=O)NC(C)(C)C)C3)cc2NC(=O)c2ccc(-c3cn[nH]c3)o2)=CC1
InChIInChI=1S/C25H30N8O3/c1-15-5-6-18(26-9-15)22-19(29-23(34)21-8-7-20(36-21)16-10-27-28-11-16)14-33(31-22)17-12-32(13-17)24(35)30-25(2,3)4/h6-11,14-15,17H,5,12-13H2,1-4H3,(H,27,28)(H,29,34)(H,30,35)
InChIKeyJHBSBEPROVOWIV-UHFFFAOYSA-N
XLogP3.93
TPSA133.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide?
The IUPAC name of N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide (CID 163676403) is N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide?
The canonical SMILES for N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide is CC1C=NC(c2nn(C3CN(C(=O)NC(C)(C)C)C3)cc2NC(=O)c2ccc(-c3cn[nH]c3)o2)=CC1.
What is the InChIKey of N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide?
The InChIKey is JHBSBEPROVOWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-15-5-6-18(26-9-15)22-19(29-23(34)21-8-7-20(36-21)16-10-27-28-11-16)14-33(31-22)17-12-32(13-17)24(35)30-25(2,3)4/h6-11,14-15,17H,5,12-13H2,1-4H3,(H,27,28)(H,29,34)(H,30,35).
What are the key properties of N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide?
N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[3-(3-methyl-3,4-dihydropyridin-6-yl)-4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]pyrazol-1-yl]azetidine-1-carboxamide is sourced from PubChem (CID 163676403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).