[(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C20H20F2N6O — CID 121413466

IUPAC[(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1C[C@@H](Nc2cc(C(F)F)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20F2N6O/c1-13-10-15(26-18-11-14(19(21)22)6-7-23-18)12-27(13)20(29)16-4-2-3-5-17(16)28-24-8-9-25-28/h2-9,11,13,15,19H,10,12H2,1H3,(H,23,26)/t13-,15-/m1/s1
InChIKeyRPDYVWNSIPEQKC-UKRRQHHQSA-N
MW398.42 g/mol
LogP3.32
Rot. Bonds5

About [(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 121413466) has the molecular formula C20H20F2N6O and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID121413466
Molecular FormulaC20H20F2N6O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name[(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1C[C@@H](Nc2cc(C(F)F)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H20F2N6O/c1-13-10-15(26-18-11-14(19(21)22)6-7-23-18)12-27(13)20(29)16-4-2-3-5-17(16)28-24-8-9-25-28/h2-9,11,13,15,19H,10,12H2,1H3,(H,23,26)/t13-,15-/m1/s1
InChIKeyRPDYVWNSIPEQKC-UKRRQHHQSA-N
XLogP3.32
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 121413466) is [(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1C[C@@H](Nc2cc(C(F)F)ccn2)CN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is RPDYVWNSIPEQKC-UKRRQHHQSA-N. The full InChI is InChI=1S/C20H20F2N6O/c1-13-10-15(26-18-11-14(19(21)22)6-7-23-18)12-27(13)20(29)16-4-2-3-5-17(16)28-24-8-9-25-28/h2-9,11,13,15,19H,10,12H2,1H3,(H,23,26)/t13-,15-/m1/s1.
What are the key properties of [(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 398.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-methylpyrrolidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 121413466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).