[3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone

C24H28N8O — CID 175975470

IUPAC[3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCN(c1ccc(C2CC2)cn1)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)cn1
InChIInChI=1S/C24H28N8O/c1-30(22-6-4-17(10-25-22)16-2-3-16)23-7-5-18(11-26-23)20-14-32(15-20)24(33)31-9-8-19(13-31)21-12-27-29-28-21/h4-7,10-12,16,19-20H,2-3,8-9,13-15H2,1H3,(H,27,28,29)/t19-/m0/s1
InChIKeyOABRCRMGVLBNFQ-IBGZPJMESA-N
MW444.54 g/mol
LogP3.25
Rot. Bonds5

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

[3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975470) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is [3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID175975470
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name[3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCN(c1ccc(C2CC2)cn1)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)cn1
InChIInChI=1S/C24H28N8O/c1-30(22-6-4-17(10-25-22)16-2-3-16)23-7-5-18(11-26-23)20-14-32(15-20)24(33)31-9-8-19(13-31)21-12-27-29-28-21/h4-7,10-12,16,19-20H,2-3,8-9,13-15H2,1H3,(H,27,28,29)/t19-/m0/s1
InChIKeyOABRCRMGVLBNFQ-IBGZPJMESA-N
XLogP3.25
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone (CID 175975470) is [3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is CN(c1ccc(C2CC2)cn1)c1ccc(C2CN(C(=O)N3CC[C@H](c4cn[nH]n4)C3)C2)cn1.
What is the InChIKey of [3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is OABRCRMGVLBNFQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N8O/c1-30(22-6-4-17(10-25-22)16-2-3-16)23-7-5-18(11-26-23)20-14-32(15-20)24(33)31-9-8-19(13-31)21-12-27-29-28-21/h4-7,10-12,16,19-20H,2-3,8-9,13-15H2,1H3,(H,27,28,29)/t19-/m0/s1.
What are the key properties of [3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone?
[3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 444.54 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3-pyridinyl]azetidin-1-yl]-[(3S)-3-(2H-triazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).