[4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone

C18H27F2N5O — CID 167807198

IUPAC[4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone
SMILESCCc1nnc(NC2CN(C(=O)[C@H]3C[C@@H]3C(F)F)CC2(C)C)nc1CC
InChIInChI=1S/C18H27F2N5O/c1-5-12-13(6-2)23-24-17(21-12)22-14-8-25(9-18(14,3)4)16(26)11-7-10(11)15(19)20/h10-11,14-15H,5-9H2,1-4H3,(H,21,22,24)/t10-,11-,14?/m0/s1
InChIKeyDQSIFOZPDZLKRS-RFMBEDMFSA-N
MW367.44 g/mol
LogP2.55
Rot. Bonds6

About [4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone

[4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone (PubChem CID 167807198) has the molecular formula C18H27F2N5O and a molecular weight of 367.44 g/mol. Its IUPAC name is [4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone
PubChem CID167807198
Molecular FormulaC18H27F2N5O
Molecular Weight367.44 g/mol
Exact Mass367.22
IUPAC Name[4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone
SMILESCCc1nnc(NC2CN(C(=O)[C@H]3C[C@@H]3C(F)F)CC2(C)C)nc1CC
InChIInChI=1S/C18H27F2N5O/c1-5-12-13(6-2)23-24-17(21-12)22-14-8-25(9-18(14,3)4)16(26)11-7-10(11)15(19)20/h10-11,14-15H,5-9H2,1-4H3,(H,21,22,24)/t10-,11-,14?/m0/s1
InChIKeyDQSIFOZPDZLKRS-RFMBEDMFSA-N
XLogP2.55
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone?
The IUPAC name of [4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone (CID 167807198) is [4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for [4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone?
The canonical SMILES for [4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone is CCc1nnc(NC2CN(C(=O)[C@H]3C[C@@H]3C(F)F)CC2(C)C)nc1CC.
What is the InChIKey of [4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone?
The InChIKey is DQSIFOZPDZLKRS-RFMBEDMFSA-N. The full InChI is InChI=1S/C18H27F2N5O/c1-5-12-13(6-2)23-24-17(21-12)22-14-8-25(9-18(14,3)4)16(26)11-7-10(11)15(19)20/h10-11,14-15H,5-9H2,1-4H3,(H,21,22,24)/t10-,11-,14?/m0/s1.
What are the key properties of [4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone?
[4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone has a molecular weight of 367.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,6-diethyl-1,2,4-triazin-3-yl)amino]-3,3-dimethylpyrrolidin-1-yl]-[(1S,2S)-2-(difluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 167807198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).