N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

C21H35F2N5O — CID 118422378

IUPACN-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC(F)F)N3)CC2)CC1
InChIInChI=1S/C21H35F2N5O/c1-16(2)26-11-7-17(8-12-26)27-9-4-10-28(14-13-27)20-6-3-5-18(25-20)21(29)24-15-19(22)23/h3,5-6,16-17,19-20,25H,4,7-15H2,1-2H3,(H,24,29)
InChIKeyHLZPWTDCCMQFLR-UHFFFAOYSA-N
MW411.54 g/mol
LogP1.62
Rot. Bonds6

About N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide

N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (PubChem CID 118422378) has the molecular formula C21H35F2N5O and a molecular weight of 411.54 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
PubChem CID118422378
Molecular FormulaC21H35F2N5O
Molecular Weight411.54 g/mol
Exact Mass411.28
IUPAC NameN-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide
SMILESCC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC(F)F)N3)CC2)CC1
InChIInChI=1S/C21H35F2N5O/c1-16(2)26-11-7-17(8-12-26)27-9-4-10-28(14-13-27)20-6-3-5-18(25-20)21(29)24-15-19(22)23/h3,5-6,16-17,19-20,25H,4,7-15H2,1-2H3,(H,24,29)
InChIKeyHLZPWTDCCMQFLR-UHFFFAOYSA-N
XLogP1.62
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide (CID 118422378) is N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is CC(C)N1CCC(N2CCCN(C3C=CC=C(C(=O)NCC(F)F)N3)CC2)CC1.
What is the InChIKey of N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
The InChIKey is HLZPWTDCCMQFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35F2N5O/c1-16(2)26-11-7-17(8-12-26)27-9-4-10-28(14-13-27)20-6-3-5-18(25-20)21(29)24-15-19(22)23/h3,5-6,16-17,19-20,25H,4,7-15H2,1-2H3,(H,24,29).
What are the key properties of N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide?
N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide has a molecular weight of 411.54 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]-1,2-dihydropyridine-6-carboxamide is sourced from PubChem (CID 118422378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).