(2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide

C24H31N9O — CID 66971583

IUPAC(2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C24H31N9O/c34-22(25-18-14-31-11-7-16(18)8-12-31)19-3-1-9-32(19)24-27-21-4-2-10-33(21)23(28-24)26-20-13-17(29-30-20)15-5-6-15/h2,4,10,13,15-16,18-19H,1,3,5-9,11-12,14H2,(H,25,34)(H2,26,27,28,29,30)/t18-,19+/m1/s1
InChIKeyQHBFGHWIQBEPQR-MOPGFXCFSA-N
MW461.57 g/mol
LogP2.25
Rot. Bonds6

About (2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 66971583) has the molecular formula C24H31N9O and a molecular weight of 461.57 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide
PubChem CID66971583
Molecular FormulaC24H31N9O
Molecular Weight461.57 g/mol
Exact Mass461.27
IUPAC Name(2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1
InChIInChI=1S/C24H31N9O/c34-22(25-18-14-31-11-7-16(18)8-12-31)19-3-1-9-32(19)24-27-21-4-2-10-33(21)23(28-24)26-20-13-17(29-30-20)15-5-6-15/h2,4,10,13,15-16,18-19H,1,3,5-9,11-12,14H2,(H,25,34)(H2,26,27,28,29,30)/t18-,19+/m1/s1
InChIKeyQHBFGHWIQBEPQR-MOPGFXCFSA-N
XLogP2.25
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide (CID 66971583) is (2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)[C@@H]1CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)n2cccc2n1.
What is the InChIKey of (2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is QHBFGHWIQBEPQR-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H31N9O/c34-22(25-18-14-31-11-7-16(18)8-12-31)19-3-1-9-32(19)24-27-21-4-2-10-33(21)23(28-24)26-20-13-17(29-30-20)15-5-6-15/h2,4,10,13,15-16,18-19H,1,3,5-9,11-12,14H2,(H,25,34)(H2,26,27,28,29,30)/t18-,19+/m1/s1.
What are the key properties of (2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide?
(2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66971583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).