(6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

C23H29F3N6O4 — CID 166828086

IUPAC(6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESC[C@H]1Cn2ncc(N3CC(C(=O)NC(C)(C)CO)CC3O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H29F3N6O4/c1-12-8-32-18(10-30(12)22(36)28-14-5-15(24)20(26)16(25)6-14)17(7-27-32)31-9-13(4-19(31)34)21(35)29-23(2,3)11-33/h5-7,12-13,19,33-34H,4,8-11H2,1-3H3,(H,28,36)(H,29,35)/t12-,13?,19?/m0/s1
InChIKeyAEUVRTAHHKYVEW-GLIABKTBSA-N
MW510.52 g/mol
LogP1.77
Rot. Bonds5

About (6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide

(6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (PubChem CID 166828086) has the molecular formula C23H29F3N6O4 and a molecular weight of 510.52 g/mol. Its IUPAC name is (6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.

Molecular Properties

Compound Name(6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
PubChem CID166828086
Molecular FormulaC23H29F3N6O4
Molecular Weight510.52 g/mol
Exact Mass510.22
IUPAC Name(6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide
SMILESC[C@H]1Cn2ncc(N3CC(C(=O)NC(C)(C)CO)CC3O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C23H29F3N6O4/c1-12-8-32-18(10-30(12)22(36)28-14-5-15(24)20(26)16(25)6-14)17(7-27-32)31-9-13(4-19(31)34)21(35)29-23(2,3)11-33/h5-7,12-13,19,33-34H,4,8-11H2,1-3H3,(H,28,36)(H,29,35)/t12-,13?,19?/m0/s1
InChIKeyAEUVRTAHHKYVEW-GLIABKTBSA-N
XLogP1.77
TPSA122.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The IUPAC name of (6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide (CID 166828086) is (6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide.
What is the SMILES notation for (6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The canonical SMILES for (6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is C[C@H]1Cn2ncc(N3CC(C(=O)NC(C)(C)CO)CC3O)c2CN1C(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of (6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
The InChIKey is AEUVRTAHHKYVEW-GLIABKTBSA-N. The full InChI is InChI=1S/C23H29F3N6O4/c1-12-8-32-18(10-30(12)22(36)28-14-5-15(24)20(26)16(25)6-14)17(7-27-32)31-9-13(4-19(31)34)21(35)29-23(2,3)11-33/h5-7,12-13,19,33-34H,4,8-11H2,1-3H3,(H,28,36)(H,29,35)/t12-,13?,19?/m0/s1.
What are the key properties of (6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide?
(6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide has a molecular weight of 510.52 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[2-hydroxy-4-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-6-methyl-N-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxamide is sourced from PubChem (CID 166828086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).