N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide

C17H21F2N5O2 — CID 138012823

IUPACN-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CN(c2ccc(OC(F)F)cn2)C[C@H]1c1cncn1C
InChIInChI=1S/C17H21F2N5O2/c1-11(25)21-5-12-8-24(9-14(12)15-7-20-10-23(15)2)16-4-3-13(6-22-16)26-17(18)19/h3-4,6-7,10,12,14,17H,5,8-9H2,1-2H3,(H,21,25)/t12-,14-/m1/s1
InChIKeyPPHLQQOJXGXMNF-TZMCWYRMSA-N
MW365.38 g/mol
LogP1.77
Rot. Bonds6

About N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide

N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide (PubChem CID 138012823) has the molecular formula C17H21F2N5O2 and a molecular weight of 365.38 g/mol. Its IUPAC name is N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide
PubChem CID138012823
Molecular FormulaC17H21F2N5O2
Molecular Weight365.38 g/mol
Exact Mass365.17
IUPAC NameN-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1CN(c2ccc(OC(F)F)cn2)C[C@H]1c1cncn1C
InChIInChI=1S/C17H21F2N5O2/c1-11(25)21-5-12-8-24(9-14(12)15-7-20-10-23(15)2)16-4-3-13(6-22-16)26-17(18)19/h3-4,6-7,10,12,14,17H,5,8-9H2,1-2H3,(H,21,25)/t12-,14-/m1/s1
InChIKeyPPHLQQOJXGXMNF-TZMCWYRMSA-N
XLogP1.77
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide (CID 138012823) is N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide is CC(=O)NC[C@@H]1CN(c2ccc(OC(F)F)cn2)C[C@H]1c1cncn1C.
What is the InChIKey of N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is PPHLQQOJXGXMNF-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H21F2N5O2/c1-11(25)21-5-12-8-24(9-14(12)15-7-20-10-23(15)2)16-4-3-13(6-22-16)26-17(18)19/h3-4,6-7,10,12,14,17H,5,8-9H2,1-2H3,(H,21,25)/t12-,14-/m1/s1.
What are the key properties of N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide?
N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 365.38 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4S)-1-[5-(difluoromethoxy)-2-pyridinyl]-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 138012823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).