N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine

C20H31F2N3 — CID 166920112

IUPACN-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine
SMILESCC(=CC(C)N1CCCC1C)c1cnc(NC(C)(C)C)cc1C(F)F
InChIInChI=1S/C20H31F2N3/c1-13(10-15(3)25-9-7-8-14(25)2)17-12-23-18(24-20(4,5)6)11-16(17)19(21)22/h10-12,14-15,19H,7-9H2,1-6H3,(H,23,24)
InChIKeyQNCDHZUKLKPIHP-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.51
Rot. Bonds5

About N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine

N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine (PubChem CID 166920112) has the molecular formula C20H31F2N3 and a molecular weight of 351.49 g/mol. Its IUPAC name is N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine
PubChem CID166920112
Molecular FormulaC20H31F2N3
Molecular Weight351.49 g/mol
Exact Mass351.25
IUPAC NameN-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine
SMILESCC(=CC(C)N1CCCC1C)c1cnc(NC(C)(C)C)cc1C(F)F
InChIInChI=1S/C20H31F2N3/c1-13(10-15(3)25-9-7-8-14(25)2)17-12-23-18(24-20(4,5)6)11-16(17)19(21)22/h10-12,14-15,19H,7-9H2,1-6H3,(H,23,24)
InChIKeyQNCDHZUKLKPIHP-UHFFFAOYSA-N
XLogP5.51
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine?
The IUPAC name of N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine (CID 166920112) is N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine.
What is the SMILES notation for N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine?
The canonical SMILES for N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine is CC(=CC(C)N1CCCC1C)c1cnc(NC(C)(C)C)cc1C(F)F.
What is the InChIKey of N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine?
The InChIKey is QNCDHZUKLKPIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3/c1-13(10-15(3)25-9-7-8-14(25)2)17-12-23-18(24-20(4,5)6)11-16(17)19(21)22/h10-12,14-15,19H,7-9H2,1-6H3,(H,23,24).
What are the key properties of N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine?
N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine has a molecular weight of 351.49 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(difluoromethyl)-5-[4-(2-methylpyrrolidin-1-yl)pent-2-en-2-yl]pyridin-2-amine is sourced from PubChem (CID 166920112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).