4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide

C20H29ClN6O3 — CID 162396402

IUPAC4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)c1Cl
InChIInChI=1S/C20H29ClN6O3/c1-11-15(21)16(27(5)26-11)19(30)25-14(9-20(2,3)4)18(29)24-13(10-22)8-12-6-7-23-17(12)28/h12-14H,6-9H2,1-5H3,(H,23,28)(H,24,29)(H,25,30)/t12-,13-,14-/m0/s1
InChIKeyOYXVEGKFFGZMOT-IHRRRGAJSA-N
MW436.94 g/mol
LogP1.45
Rot. Bonds7

About 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 162396402) has the molecular formula C20H29ClN6O3 and a molecular weight of 436.94 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID162396402
Molecular FormulaC20H29ClN6O3
Molecular Weight436.94 g/mol
Exact Mass436.20
IUPAC Name4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)c1Cl
InChIInChI=1S/C20H29ClN6O3/c1-11-15(21)16(27(5)26-11)19(30)25-14(9-20(2,3)4)18(29)24-13(10-22)8-12-6-7-23-17(12)28/h12-14H,6-9H2,1-5H3,(H,23,28)(H,24,29)(H,25,30)/t12-,13-,14-/m0/s1
InChIKeyOYXVEGKFFGZMOT-IHRRRGAJSA-N
XLogP1.45
TPSA128.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide (CID 162396402) is 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide is Cc1nn(C)c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)c1Cl.
What is the InChIKey of 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is OYXVEGKFFGZMOT-IHRRRGAJSA-N. The full InChI is InChI=1S/C20H29ClN6O3/c1-11-15(21)16(27(5)26-11)19(30)25-14(9-20(2,3)4)18(29)24-13(10-22)8-12-6-7-23-17(12)28/h12-14H,6-9H2,1-5H3,(H,23,28)(H,24,29)(H,25,30)/t12-,13-,14-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 436.94 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 162396402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).