N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide

C23H23F3N6O — CID 70982587

IUPACN-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2ccc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)cn2)C1
InChIInChI=1S/C23H23F3N6O/c1-14-9-19(30-21(10-14)31-20-11-17(5-7-27-20)23(24,25)26)16-3-4-22(28-12-16)32-8-6-18(13-32)29-15(2)33/h3-5,7,9-12,18H,6,8,13H2,1-2H3,(H,29,33)(H,27,30,31)/t18-/m0/s1
InChIKeyYDNIGECNGIEISM-SFHVURJKSA-N
MW456.47 g/mol
LogP4.32
Rot. Bonds5

About N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide

N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide (PubChem CID 70982587) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide
PubChem CID70982587
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC NameN-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CCN(c2ccc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)cn2)C1
InChIInChI=1S/C23H23F3N6O/c1-14-9-19(30-21(10-14)31-20-11-17(5-7-27-20)23(24,25)26)16-3-4-22(28-12-16)32-8-6-18(13-32)29-15(2)33/h3-5,7,9-12,18H,6,8,13H2,1-2H3,(H,29,33)(H,27,30,31)/t18-/m0/s1
InChIKeyYDNIGECNGIEISM-SFHVURJKSA-N
XLogP4.32
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide (CID 70982587) is N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@H]1CCN(c2ccc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)cn2)C1.
What is the InChIKey of N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide?
The InChIKey is YDNIGECNGIEISM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-14-9-19(30-21(10-14)31-20-11-17(5-7-27-20)23(24,25)26)16-3-4-22(28-12-16)32-8-6-18(13-32)29-15(2)33/h3-5,7,9-12,18H,6,8,13H2,1-2H3,(H,29,33)(H,27,30,31)/t18-/m0/s1.
What are the key properties of N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide?
N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide has a molecular weight of 456.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70982587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).