4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide

C19H23Cl2N5O3 — CID 162479356

IUPAC4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide
SMILESN#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C19H23Cl2N5O3/c20-13-8-15(25-16(13)21)19(29)26-14(6-10-3-4-10)18(28)24-12(9-22)7-11-2-1-5-23-17(11)27/h8,10-12,14,25H,1-7H2,(H,23,27)(H,24,28)(H,26,29)/t11-,12-,14-/m0/s1
InChIKeyJSHHDIUIOUEUBN-OBJOEFQTSA-N
MW440.33 g/mol
LogP2.14
Rot. Bonds8

About 4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide

4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 162479356) has the molecular formula C19H23Cl2N5O3 and a molecular weight of 440.33 g/mol. Its IUPAC name is 4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide
PubChem CID162479356
Molecular FormulaC19H23Cl2N5O3
Molecular Weight440.33 g/mol
Exact Mass439.12
IUPAC Name4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide
SMILESN#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc(Cl)c(Cl)[nH]1
InChIInChI=1S/C19H23Cl2N5O3/c20-13-8-15(25-16(13)21)19(29)26-14(6-10-3-4-10)18(28)24-12(9-22)7-11-2-1-5-23-17(11)27/h8,10-12,14,25H,1-7H2,(H,23,27)(H,24,28)(H,26,29)/t11-,12-,14-/m0/s1
InChIKeyJSHHDIUIOUEUBN-OBJOEFQTSA-N
XLogP2.14
TPSA126.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide (CID 162479356) is 4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide is N#C[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc(Cl)c(Cl)[nH]1.
What is the InChIKey of 4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is JSHHDIUIOUEUBN-OBJOEFQTSA-N. The full InChI is InChI=1S/C19H23Cl2N5O3/c20-13-8-15(25-16(13)21)19(29)26-14(6-10-3-4-10)18(28)24-12(9-22)7-11-2-1-5-23-17(11)27/h8,10-12,14,25H,1-7H2,(H,23,27)(H,24,28)(H,26,29)/t11-,12-,14-/m0/s1.
What are the key properties of 4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide?
4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 440.33 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 162479356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).