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

C19H24ClN5O3 — CID 166611598

IUPAC5-chloro-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)c1ccc(Cl)[nH]1
InChIInChI=1S/C19H24ClN5O3/c20-16-6-5-14(24-16)18(27)25-15(8-11-3-4-11)19(28)23-13(10-21)9-12-2-1-7-22-17(12)26/h5-6,11-13,15,24H,1-4,7-9H2,(H,22,26)(H,23,28)(H,25,27)/t12-,13-,15-/m0/s1
InChIKeyRUOQGMNMWOVUBX-YDHLFZDLSA-N
MW405.89 g/mol
LogP1.49
Rot. Bonds8

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

5-chloro-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 166611598) has the molecular formula C19H24ClN5O3 and a molecular weight of 405.89 g/mol. Its IUPAC name is 5-chloro-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 Name5-chloro-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 CID166611598
Molecular FormulaC19H24ClN5O3
Molecular Weight405.89 g/mol
Exact Mass405.16
IUPAC Name5-chloro-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)c1ccc(Cl)[nH]1
InChIInChI=1S/C19H24ClN5O3/c20-16-6-5-14(24-16)18(27)25-15(8-11-3-4-11)19(28)23-13(10-21)9-12-2-1-7-22-17(12)26/h5-6,11-13,15,24H,1-4,7-9H2,(H,22,26)(H,23,28)(H,25,27)/t12-,13-,15-/m0/s1
InChIKeyRUOQGMNMWOVUBX-YDHLFZDLSA-N
XLogP1.49
TPSA126.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-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 5-chloro-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 166611598) is 5-chloro-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 5-chloro-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 5-chloro-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)c1ccc(Cl)[nH]1.
What is the InChIKey of 5-chloro-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 RUOQGMNMWOVUBX-YDHLFZDLSA-N. The full InChI is InChI=1S/C19H24ClN5O3/c20-16-6-5-14(24-16)18(27)25-15(8-11-3-4-11)19(28)23-13(10-21)9-12-2-1-7-22-17(12)26/h5-6,11-13,15,24H,1-4,7-9H2,(H,22,26)(H,23,28)(H,25,27)/t12-,13-,15-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-1H-pyrrole-2-carboxamide?
5-chloro-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 405.89 g/mol, XLogP of 1.49, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-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 166611598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).