N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide

C21H26F3N5O2 — CID 154975653

IUPACN-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide
SMILESCCCC(=O)Nc1cc(CN[C@@H]2CCN(c3ncc(C(F)(F)F)cc3OC)C2)ccn1
InChIInChI=1S/C21H26F3N5O2/c1-3-4-19(30)28-18-9-14(5-7-25-18)11-26-16-6-8-29(13-16)20-17(31-2)10-15(12-27-20)21(22,23)24/h5,7,9-10,12,16,26H,3-4,6,8,11,13H2,1-2H3,(H,25,28,30)/t16-/m1/s1
InChIKeyAJZZXYDRASOJHQ-MRXNPFEDSA-N
MW437.47 g/mol
LogP3.61
Rot. Bonds8

About N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide

N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide (PubChem CID 154975653) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide
PubChem CID154975653
Molecular FormulaC21H26F3N5O2
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC NameN-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide
SMILESCCCC(=O)Nc1cc(CN[C@@H]2CCN(c3ncc(C(F)(F)F)cc3OC)C2)ccn1
InChIInChI=1S/C21H26F3N5O2/c1-3-4-19(30)28-18-9-14(5-7-25-18)11-26-16-6-8-29(13-16)20-17(31-2)10-15(12-27-20)21(22,23)24/h5,7,9-10,12,16,26H,3-4,6,8,11,13H2,1-2H3,(H,25,28,30)/t16-/m1/s1
InChIKeyAJZZXYDRASOJHQ-MRXNPFEDSA-N
XLogP3.61
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide?
The IUPAC name of N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide (CID 154975653) is N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide.
What is the SMILES notation for N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide?
The canonical SMILES for N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide is CCCC(=O)Nc1cc(CN[C@@H]2CCN(c3ncc(C(F)(F)F)cc3OC)C2)ccn1.
What is the InChIKey of N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide?
The InChIKey is AJZZXYDRASOJHQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-3-4-19(30)28-18-9-14(5-7-25-18)11-26-16-6-8-29(13-16)20-17(31-2)10-15(12-27-20)21(22,23)24/h5,7,9-10,12,16,26H,3-4,6,8,11,13H2,1-2H3,(H,25,28,30)/t16-/m1/s1.
What are the key properties of N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide?
N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide has a molecular weight of 437.47 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(3R)-1-[3-methoxy-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]methyl]-2-pyridinyl]butanamide is sourced from PubChem (CID 154975653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).