2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide

C26H27Cl2N7O4 — CID 88910585

IUPAC2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide
SMILESN#CN/C(=N\C[C@@H](C=O)NC(=O)c1c(Cl)cc(CCC(O)c2ccc3cn[nH]c3c2)cc1Cl)N1CC[C@H](O)C1
InChIInChI=1S/C26H27Cl2N7O4/c27-20-7-15(1-4-23(38)16-2-3-17-10-32-34-22(17)9-16)8-21(28)24(20)25(39)33-18(13-36)11-30-26(31-14-29)35-6-5-19(37)12-35/h2-3,7-10,13,18-19,23,37-38H,1,4-6,11-12H2,(H,30,31)(H,32,34)(H,33,39)/t18-,19-,23?/m0/s1
InChIKeyZSNMVTIZXLJCSA-GVLQVIKUSA-N
MW572.45 g/mol
LogP2.33
Rot. Bonds9

About 2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide

2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide (PubChem CID 88910585) has the molecular formula C26H27Cl2N7O4 and a molecular weight of 572.45 g/mol. Its IUPAC name is 2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide
PubChem CID88910585
Molecular FormulaC26H27Cl2N7O4
Molecular Weight572.45 g/mol
Exact Mass571.15
IUPAC Name2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide
SMILESN#CN/C(=N\C[C@@H](C=O)NC(=O)c1c(Cl)cc(CCC(O)c2ccc3cn[nH]c3c2)cc1Cl)N1CC[C@H](O)C1
InChIInChI=1S/C26H27Cl2N7O4/c27-20-7-15(1-4-23(38)16-2-3-17-10-32-34-22(17)9-16)8-21(28)24(20)25(39)33-18(13-36)11-30-26(31-14-29)35-6-5-19(37)12-35/h2-3,7-10,13,18-19,23,37-38H,1,4-6,11-12H2,(H,30,31)(H,32,34)(H,33,39)/t18-,19-,23?/m0/s1
InChIKeyZSNMVTIZXLJCSA-GVLQVIKUSA-N
XLogP2.33
TPSA166.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.45
LogP ≤ 52.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide (CID 88910585) is 2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide is N#CN/C(=N\C[C@@H](C=O)NC(=O)c1c(Cl)cc(CCC(O)c2ccc3cn[nH]c3c2)cc1Cl)N1CC[C@H](O)C1.
What is the InChIKey of 2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide?
The InChIKey is ZSNMVTIZXLJCSA-GVLQVIKUSA-N. The full InChI is InChI=1S/C26H27Cl2N7O4/c27-20-7-15(1-4-23(38)16-2-3-17-10-32-34-22(17)9-16)8-21(28)24(20)25(39)33-18(13-36)11-30-26(31-14-29)35-6-5-19(37)12-35/h2-3,7-10,13,18-19,23,37-38H,1,4-6,11-12H2,(H,30,31)(H,32,34)(H,33,39)/t18-,19-,23?/m0/s1.
What are the key properties of 2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide?
2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide has a molecular weight of 572.45 g/mol, XLogP of 2.33, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(2S)-1-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-3-oxopropan-2-yl]-4-[3-hydroxy-3-(1H-indazol-6-yl)propyl]benzamide is sourced from PubChem (CID 88910585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).