(2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide

C19H26F3N3O3 — CID 126721865

IUPAC(2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide
SMILESCOc1nc(OC[C@@H]2CCC(F)(F)C2)c(F)cc1CNC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C19H26F3N3O3/c1-25-7-3-4-15(25)16(26)23-10-13-8-14(20)18(24-17(13)27-2)28-11-12-5-6-19(21,22)9-12/h8,12,15H,3-7,9-11H2,1-2H3,(H,23,26)/t12-,15+/m1/s1
InChIKeyIBCVFRLKUMIHGI-DOMZBBRYSA-N
MW401.43 g/mol
LogP2.75
Rot. Bonds7

About (2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide

(2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 126721865) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is (2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID126721865
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Name(2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide
SMILESCOc1nc(OC[C@@H]2CCC(F)(F)C2)c(F)cc1CNC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C19H26F3N3O3/c1-25-7-3-4-15(25)16(26)23-10-13-8-14(20)18(24-17(13)27-2)28-11-12-5-6-19(21,22)9-12/h8,12,15H,3-7,9-11H2,1-2H3,(H,23,26)/t12-,15+/m1/s1
InChIKeyIBCVFRLKUMIHGI-DOMZBBRYSA-N
XLogP2.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide (CID 126721865) is (2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide is COc1nc(OC[C@@H]2CCC(F)(F)C2)c(F)cc1CNC(=O)[C@@H]1CCCN1C.
What is the InChIKey of (2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is IBCVFRLKUMIHGI-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-25-7-3-4-15(25)16(26)23-10-13-8-14(20)18(24-17(13)27-2)28-11-12-5-6-19(21,22)9-12/h8,12,15H,3-7,9-11H2,1-2H3,(H,23,26)/t12-,15+/m1/s1.
What are the key properties of (2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide?
(2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[6-[[(1R)-3,3-difluorocyclopentyl]methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126721865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).