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Nubeqa

C19H19ClN6O2 — CID 121489720

💊View drug profile → darolutamide

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1R)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@@H](C)O)[nH]n1
InChIInChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12+/m0/s1
InChIKeyBLIJXOOIHRSQRB-NWDGAFQWSA-N
MW398.85 g/mol
LogP2.67
Rot. Bonds6

About Nubeqa

Nubeqa (PubChem CID 121489720) has the molecular formula C19H19ClN6O2 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1R)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameNubeqa
PubChem CID121489720
Molecular FormulaC19H19ClN6O2
Molecular Weight398.85 g/mol
Exact Mass398.13
IUPAC NameN-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1R)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@@H](C)O)[nH]n1
InChIInChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12+/m0/s1
InChIKeyBLIJXOOIHRSQRB-NWDGAFQWSA-N
XLogP2.67
TPSA119.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Darolutamide
CID 67171867
(S)-5-acetyl-N-(1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-1H-pyrazole-3-carboxamide
CID 52919826
ODM-201 (Darolutamide)
CID 67171868
(S)-N-(1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)propan-2-yl)-1H-pyrazole-3-carboxamide
CID 70655902
Darolutamide, (R)-
CID 155526084
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-4-(1-hydroxyethyl)benzamide
CID 155543288
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-3-(1-hydroxyethyl)benzamide
CID 155564522
(S)-3-acetyl-N-(1-(3-(3-chloro-4-cyano-5-fluorophenyl)-1H-pyrazol-1-yl)propan-2-yl)-1H-pyrazole-5-carboxamide
CID 66576367
3-acetyl-N-[(2R)-1-[3-(3-chloro-4-cyano-5-fluorophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
CID 155523940
US11046713, Example 338
CID 70656002
N-((R)-1-(3-(3-chloro-4-cyanophenyl)-1H-pyrazol-1-yl)butan-2-yl)-3-(1-hydroxyethyl)-1H-pyrazole-5-carboxamide
CID 70656236

Frequently Asked Questions

What is the IUPAC name of Nubeqa?
The IUPAC name of Nubeqa (CID 121489720) is N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-[(1R)-1-hydroxyethyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for Nubeqa?
The canonical SMILES for Nubeqa is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc([C@@H](C)O)[nH]n1.
What is the InChIKey of Nubeqa?
The InChIKey is BLIJXOOIHRSQRB-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12+/m0/s1.
What are the key properties of Nubeqa?
Nubeqa has a molecular weight of 398.85 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Nubeqa is sourced from PubChem (CID 121489720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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