cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate

C38H44FN7O5 — CID 70652307

IUPACcyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCN(C(=O)OC2CCCC2)CC1
InChIInChI=1S/C38H44FN7O5/c1-24-20-25(14-15-40-24)35-29-21-26(10-12-32(29)42-43-35)36(47)41-27-11-13-33(46(22-27)23-30-31(39)8-5-9-34(30)50-2)37(48)44-16-18-45(19-17-44)38(49)51-28-6-3-4-7-28/h5,8-10,12,14-15,20-21,27-28,33H,3-4,6-7,11,13,16-19,22-23H2,1-2H3,(H,41,47)(H,42,43)/t27-,33+/m1/s1
InChIKeyWNDBYVKGNXQIHR-SYBRLPANSA-N
MW697.81 g/mol
LogP5.07
Rot. Bonds8

About cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate

cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 70652307) has the molecular formula C38H44FN7O5 and a molecular weight of 697.81 g/mol. Its IUPAC name is cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID70652307
Molecular FormulaC38H44FN7O5
Molecular Weight697.81 g/mol
Exact Mass697.34
IUPAC Namecyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate
SMILESCOc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCN(C(=O)OC2CCCC2)CC1
InChIInChI=1S/C38H44FN7O5/c1-24-20-25(14-15-40-24)35-29-21-26(10-12-32(29)42-43-35)36(47)41-27-11-13-33(46(22-27)23-30-31(39)8-5-9-34(30)50-2)37(48)44-16-18-45(19-17-44)38(49)51-28-6-3-4-7-28/h5,8-10,12,14-15,20-21,27-28,33H,3-4,6-7,11,13,16-19,22-23H2,1-2H3,(H,41,47)(H,42,43)/t27-,33+/m1/s1
InChIKeyWNDBYVKGNXQIHR-SYBRLPANSA-N
XLogP5.07
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.81
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate (CID 70652307) is cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate is COc1cccc(F)c1CN1C[C@H](NC(=O)c2ccc3[nH]nc(-c4ccnc(C)c4)c3c2)CC[C@H]1C(=O)N1CCN(C(=O)OC2CCCC2)CC1.
What is the InChIKey of cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is WNDBYVKGNXQIHR-SYBRLPANSA-N. The full InChI is InChI=1S/C38H44FN7O5/c1-24-20-25(14-15-40-24)35-29-21-26(10-12-32(29)42-43-35)36(47)41-27-11-13-33(46(22-27)23-30-31(39)8-5-9-34(30)50-2)37(48)44-16-18-45(19-17-44)38(49)51-28-6-3-4-7-28/h5,8-10,12,14-15,20-21,27-28,33H,3-4,6-7,11,13,16-19,22-23H2,1-2H3,(H,41,47)(H,42,43)/t27-,33+/m1/s1.
What are the key properties of cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate?
cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 697.81 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[(2S,5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[[3-(2-methyl-4-pyridinyl)-1H-indazole-5-carbonyl]amino]piperidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 70652307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).