N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

C37H31F4N5O4S — CID 25268137

IUPACN-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOC[C@H](C)N(Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1)C(C)=O
InChIInChI=1S/C37H31F4N5O4S/c1-22(21-49-3)45(23(2)47)20-24-9-11-25(12-10-24)33-18-30-34(51-33)32(15-16-42-30)50-31-14-13-26(17-29(31)38)44-36(48)28-19-43-46(35(28)37(39,40)41)27-7-5-4-6-8-27/h4-19,22H,20-21H2,1-3H3,(H,44,48)/t22-/m0/s1
InChIKeyABXAHAOCSWBNBG-QFIPXVFZSA-N
MW717.75 g/mol
LogP8.73
Rot. Bonds11

About N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 25268137) has the molecular formula C37H31F4N5O4S and a molecular weight of 717.75 g/mol. Its IUPAC name is N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID25268137
Molecular FormulaC37H31F4N5O4S
Molecular Weight717.75 g/mol
Exact Mass717.20
IUPAC NameN-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCOC[C@H](C)N(Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1)C(C)=O
InChIInChI=1S/C37H31F4N5O4S/c1-22(21-49-3)45(23(2)47)20-24-9-11-25(12-10-24)33-18-30-34(51-33)32(15-16-42-30)50-31-14-13-26(17-29(31)38)44-36(48)28-19-43-46(35(28)37(39,40)41)27-7-5-4-6-8-27/h4-19,22H,20-21H2,1-3H3,(H,44,48)/t22-/m0/s1
InChIKeyABXAHAOCSWBNBG-QFIPXVFZSA-N
XLogP8.73
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.75
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 25268137) is N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is COC[C@H](C)N(Cc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)c5cnn(-c6ccccc6)c5C(F)(F)F)cc4F)c3s2)cc1)C(C)=O.
What is the InChIKey of N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ABXAHAOCSWBNBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C37H31F4N5O4S/c1-22(21-49-3)45(23(2)47)20-24-9-11-25(12-10-24)33-18-30-34(51-33)32(15-16-42-30)50-31-14-13-26(17-29(31)38)44-36(48)28-19-43-46(35(28)37(39,40)41)27-7-5-4-6-8-27/h4-19,22H,20-21H2,1-3H3,(H,44,48)/t22-/m0/s1.
What are the key properties of N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 717.75 g/mol, XLogP of 8.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[[acetyl-[(2S)-1-methoxypropan-2-yl]amino]methyl]phenyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 25268137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).