(5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C17H23N5O2 — CID 146111463

IUPAC(5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESCc1ccc(NCCNC(=O)c2n[nH]c3c2C[C@@H](C)O[C@H]3C)nc1
InChIInChI=1S/C17H23N5O2/c1-10-4-5-14(20-9-10)18-6-7-19-17(23)16-13-8-11(2)24-12(3)15(13)21-22-16/h4-5,9,11-12H,6-8H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t11-,12+/m1/s1
InChIKeyHEQKMBNGDUDFLL-NEPJUHHUSA-N
MW329.40 g/mol
LogP1.98
Rot. Bonds5

About (5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146111463) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146111463
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESCc1ccc(NCCNC(=O)c2n[nH]c3c2C[C@@H](C)O[C@H]3C)nc1
InChIInChI=1S/C17H23N5O2/c1-10-4-5-14(20-9-10)18-6-7-19-17(23)16-13-8-11(2)24-12(3)15(13)21-22-16/h4-5,9,11-12H,6-8H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t11-,12+/m1/s1
InChIKeyHEQKMBNGDUDFLL-NEPJUHHUSA-N
XLogP1.98
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 146111463) is (5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is Cc1ccc(NCCNC(=O)c2n[nH]c3c2C[C@@H](C)O[C@H]3C)nc1.
What is the InChIKey of (5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is HEQKMBNGDUDFLL-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-10-4-5-14(20-9-10)18-6-7-19-17(23)16-13-8-11(2)24-12(3)15(13)21-22-16/h4-5,9,11-12H,6-8H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t11-,12+/m1/s1.
What are the key properties of (5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 329.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5,7-dimethyl-N-[2-[(5-methyl-2-pyridinyl)amino]ethyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146111463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).