(5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C18H23N5O2 — CID 164632588

IUPAC(5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESC[C@H]1CCc2[nH]nc(C(=O)NC3(c4ncccn4)CCOCC3)c2C1
InChIInChI=1S/C18H23N5O2/c1-12-3-4-14-13(11-12)15(23-22-14)16(24)21-18(5-9-25-10-6-18)17-19-7-2-8-20-17/h2,7-8,12H,3-6,9-11H2,1H3,(H,21,24)(H,22,23)/t12-/m0/s1
InChIKeyRLYSVPJPWYJASR-LBPRGKRZSA-N
MW341.42 g/mol
LogP1.76
Rot. Bonds3

About (5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

(5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 164632588) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is (5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID164632588
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name(5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESC[C@H]1CCc2[nH]nc(C(=O)NC3(c4ncccn4)CCOCC3)c2C1
InChIInChI=1S/C18H23N5O2/c1-12-3-4-14-13(11-12)15(23-22-14)16(24)21-18(5-9-25-10-6-18)17-19-7-2-8-20-17/h2,7-8,12H,3-6,9-11H2,1H3,(H,21,24)(H,22,23)/t12-/m0/s1
InChIKeyRLYSVPJPWYJASR-LBPRGKRZSA-N
XLogP1.76
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of (5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 164632588) is (5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is C[C@H]1CCc2[nH]nc(C(=O)NC3(c4ncccn4)CCOCC3)c2C1.
What is the InChIKey of (5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is RLYSVPJPWYJASR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-3-4-14-13(11-12)15(23-22-14)16(24)21-18(5-9-25-10-6-18)17-19-7-2-8-20-17/h2,7-8,12H,3-6,9-11H2,1H3,(H,21,24)(H,22,23)/t12-/m0/s1.
What are the key properties of (5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
(5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-(4-pyrimidin-2-yloxan-4-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 164632588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).