(3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C22H27N5O4 — CID 129159706

IUPAC(3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(C#Cc2ccnc(-n3nc(C(N)O)c4c3CC(C)(C)[C@@H](O)C4)c2)C1=O
InChIInChI=1S/C22H27N5O4/c1-21(2)12-15-14(11-16(21)28)18(19(23)29)25-27(15)17-10-13(5-8-24-17)4-6-22(31)7-9-26(3)20(22)30/h5,8,10,16,19,28-29,31H,7,9,11-12,23H2,1-3H3/t16-,19?,22-/m0/s1
InChIKeyNUTZSJJWOBUJGC-WFSJFSNBSA-N
MW425.49 g/mol
LogP-0.35
Rot. Bonds2

About (3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 129159706) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is (3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID129159706
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name(3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(C#Cc2ccnc(-n3nc(C(N)O)c4c3CC(C)(C)[C@@H](O)C4)c2)C1=O
InChIInChI=1S/C22H27N5O4/c1-21(2)12-15-14(11-16(21)28)18(19(23)29)25-27(15)17-10-13(5-8-24-17)4-6-22(31)7-9-26(3)20(22)30/h5,8,10,16,19,28-29,31H,7,9,11-12,23H2,1-3H3/t16-,19?,22-/m0/s1
InChIKeyNUTZSJJWOBUJGC-WFSJFSNBSA-N
XLogP-0.35
TPSA137.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Related Compounds

1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5,7-dihydro-4H-indazole-3-carboxamide
CID 123443810
1-[4-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide
CID 123210701
(5S)-1-[4-[2-[(3S)-1,3-dimethyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-6,6-dimethyl-5-phenylmethoxy-5,7-dihydro-4H-indazole-3-carboxamide
CID 129155369
1-[4-[2-(4-hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-2-pyridinyl]-5a-methyl-4,4a,5,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
CID 123412262
1-[4-[2-(3-hydroxy-1-methyl-2-methylidenepyrrolidin-3-yl)ethynyl]-2-pyridinyl]-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 123789662
5-bromo-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;6-fluoro-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide;(6S)-6-hydroxy-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5,5-dimethyl-6,7-dihydro-4H-indazole-3-carboxamide;1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-5-methoxyindazole-3-carboxamide
CID 161489161
(3R)-3-[2-[3-[4-[amino(hydroxy)methyl]-5-(methoxymethyl)-1,3-thiazol-2-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 145143425
(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one
CID 130261652
[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid
CID 141444815
ethyl (5aS)-5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxylate
CID 140668624
(3R)-3-[2-[3-[5-fluoro-3-[hydroxy(methoxy)methyl]indazol-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 129159814
3-[2-[3-[3-[amino(hydroxy)methyl]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]imidazo[1,5-a]pyridin-7-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 123589385

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 129159706) is (3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(C#Cc2ccnc(-n3nc(C(N)O)c4c3CC(C)(C)[C@@H](O)C4)c2)C1=O.
What is the InChIKey of (3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is NUTZSJJWOBUJGC-WFSJFSNBSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-21(2)12-15-14(11-16(21)28)18(19(23)29)25-27(15)17-10-13(5-8-24-17)4-6-22(31)7-9-26(3)20(22)30/h5,8,10,16,19,28-29,31H,7,9,11-12,23H2,1-3H3/t16-,19?,22-/m0/s1.
What are the key properties of (3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 425.49 g/mol, XLogP of -0.35, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[2-[(5S)-3-[amino(hydroxy)methyl]-5-hydroxy-6,6-dimethyl-5,7-dihydro-4H-indazol-1-yl]-4-pyridinyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 129159706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).