[3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C22H25N7O — CID 175975134

IUPAC[3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCN(c1ccccc1)c1ccc(C2CN(C(=O)N3CC[C@H](c4ncn[nH]4)C3)C2)cn1
InChIInChI=1S/C22H25N7O/c1-27(19-5-3-2-4-6-19)20-8-7-16(11-23-20)18-13-29(14-18)22(30)28-10-9-17(12-28)21-24-15-25-26-21/h2-8,11,15,17-18H,9-10,12-14H2,1H3,(H,24,25,26)/t17-/m0/s1
InChIKeyMHTQTYVBIZQKEK-KRWDZBQOSA-N
MW403.49 g/mol
LogP2.98
Rot. Bonds4

About [3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

[3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975134) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is [3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID175975134
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name[3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCN(c1ccccc1)c1ccc(C2CN(C(=O)N3CC[C@H](c4ncn[nH]4)C3)C2)cn1
InChIInChI=1S/C22H25N7O/c1-27(19-5-3-2-4-6-19)20-8-7-16(11-23-20)18-13-29(14-18)22(30)28-10-9-17(12-28)21-24-15-25-26-21/h2-8,11,15,17-18H,9-10,12-14H2,1H3,(H,24,25,26)/t17-/m0/s1
InChIKeyMHTQTYVBIZQKEK-KRWDZBQOSA-N
XLogP2.98
TPSA81.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 175975134) is [3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is CN(c1ccccc1)c1ccc(C2CN(C(=O)N3CC[C@H](c4ncn[nH]4)C3)C2)cn1.
What is the InChIKey of [3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is MHTQTYVBIZQKEK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N7O/c1-27(19-5-3-2-4-6-19)20-8-7-16(11-23-20)18-13-29(14-18)22(30)28-10-9-17(12-28)21-24-15-25-26-21/h2-8,11,15,17-18H,9-10,12-14H2,1H3,(H,24,25,26)/t17-/m0/s1.
What are the key properties of [3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
[3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 403.49 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(N-methylanilino)-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).