N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide

C22H26F2N4O2 — CID 70792832

IUPACN-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(NCc2ccc(OC(F)F)cc2)nc1N1CCCC1
InChIInChI=1S/C22H26F2N4O2/c1-15(2)13-20(29)26-18-9-10-19(27-21(18)28-11-3-4-12-28)25-14-16-5-7-17(8-6-16)30-22(23)24/h5-10,13,22H,3-4,11-12,14H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyDKICHXLFOIRQIE-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.80
Rot. Bonds8

About N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide

N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide (PubChem CID 70792832) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide
PubChem CID70792832
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC NameN-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1ccc(NCc2ccc(OC(F)F)cc2)nc1N1CCCC1
InChIInChI=1S/C22H26F2N4O2/c1-15(2)13-20(29)26-18-9-10-19(27-21(18)28-11-3-4-12-28)25-14-16-5-7-17(8-6-16)30-22(23)24/h5-10,13,22H,3-4,11-12,14H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyDKICHXLFOIRQIE-UHFFFAOYSA-N
XLogP4.80
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide?
The IUPAC name of N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide (CID 70792832) is N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide.
What is the SMILES notation for N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide?
The canonical SMILES for N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1ccc(NCc2ccc(OC(F)F)cc2)nc1N1CCCC1.
What is the InChIKey of N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide?
The InChIKey is DKICHXLFOIRQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-15(2)13-20(29)26-18-9-10-19(27-21(18)28-11-3-4-12-28)25-14-16-5-7-17(8-6-16)30-22(23)24/h5-10,13,22H,3-4,11-12,14H2,1-2H3,(H,25,27)(H,26,29).
What are the key properties of N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide?
N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide has a molecular weight of 416.47 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-(difluoromethoxy)phenyl]methylamino]-2-pyrrolidin-1-yl-3-pyridinyl]-3-methylbut-2-enamide is sourced from PubChem (CID 70792832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).