benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C42H43F4N9O4 — CID 156701910

IUPACbenzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ncccc4-c4ccnc(N[C@H]5C[C@H](F)CN(C(=O)OCc6ccccc6)C5)n4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C42H43F4N9O4/c1-53-18-20-54(21-19-53)24-29-9-10-32(23-36(29)42(44,45)46)51-40(56)50-31-11-13-34(14-12-31)59-38-35(8-5-16-47-38)37-15-17-48-39(52-37)49-33-22-30(43)25-55(26-33)41(57)58-27-28-6-3-2-4-7-28/h2-17,23,30,33H,18-22,24-27H2,1H3,(H,48,49,52)(H2,50,51,56)/t30-,33-/m0/s1
InChIKeyORNUPOUYBKMWKX-DITALETJSA-N
MW813.86 g/mol
LogP7.90
Rot. Bonds11

About benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 156701910) has the molecular formula C42H43F4N9O4 and a molecular weight of 813.86 g/mol. Its IUPAC name is benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID156701910
Molecular FormulaC42H43F4N9O4
Molecular Weight813.86 g/mol
Exact Mass813.34
IUPAC Namebenzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ncccc4-c4ccnc(N[C@H]5C[C@H](F)CN(C(=O)OCc6ccccc6)C5)n4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C42H43F4N9O4/c1-53-18-20-54(21-19-53)24-29-9-10-32(23-36(29)42(44,45)46)51-40(56)50-31-11-13-34(14-12-31)59-38-35(8-5-16-47-38)37-15-17-48-39(52-37)49-33-22-30(43)25-55(26-33)41(57)58-27-28-6-3-2-4-7-28/h2-17,23,30,33H,18-22,24-27H2,1H3,(H,48,49,52)(H2,50,51,56)/t30-,33-/m0/s1
InChIKeyORNUPOUYBKMWKX-DITALETJSA-N
XLogP7.90
TPSA137.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.86
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 156701910) is benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ncccc4-c4ccnc(N[C@H]5C[C@H](F)CN(C(=O)OCc6ccccc6)C5)n4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is ORNUPOUYBKMWKX-DITALETJSA-N. The full InChI is InChI=1S/C42H43F4N9O4/c1-53-18-20-54(21-19-53)24-29-9-10-32(23-36(29)42(44,45)46)51-40(56)50-31-11-13-34(14-12-31)59-38-35(8-5-16-47-38)37-15-17-48-39(52-37)49-33-22-30(43)25-55(26-33)41(57)58-27-28-6-3-2-4-7-28/h2-17,23,30,33H,18-22,24-27H2,1H3,(H,48,49,52)(H2,50,51,56)/t30-,33-/m0/s1.
What are the key properties of benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?
benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 813.86 g/mol, XLogP of 7.90, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5S)-3-fluoro-5-[[4-[2-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156701910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).