4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide

C42H38ClF6N13O3S — CID 129301642

IUPAC4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide
SMILESCc1cc(C2CC(c3csc(C4C(c5ccnc(N6CCN(C(=O)CNC(=O)c7cc(Cl)ccn7)CC6)n5)CCN4c4nccc(C(F)(F)F)n4)c3)CN2c2nccc(C(F)(F)F)n2)no1
InChIInChI=1S/C42H38ClF6N13O3S/c1-23-16-29(58-65-23)31-17-24(21-62(31)40-53-10-5-34(57-40)42(47,48)49)25-18-32(66-22-25)36-27(6-11-61(36)39-52-9-4-33(56-39)41(44,45)46)28-3-8-51-38(55-28)60-14-12-59(13-15-60)35(63)20-54-37(64)30-19-26(43)2-7-50-30/h2-5,7-10,16,18-19,22,24,27,31,36H,6,11-15,17,20-21H2,1H3,(H,54,64)
InChIKeyAQHJQIDIEKCUCI-UHFFFAOYSA-N
MW954.36 g/mol
LogP7.05
Rot. Bonds10

About 4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide

4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide (PubChem CID 129301642) has the molecular formula C42H38ClF6N13O3S and a molecular weight of 954.36 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide
PubChem CID129301642
Molecular FormulaC42H38ClF6N13O3S
Molecular Weight954.36 g/mol
Exact Mass953.25
IUPAC Name4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide
SMILESCc1cc(C2CC(c3csc(C4C(c5ccnc(N6CCN(C(=O)CNC(=O)c7cc(Cl)ccn7)CC6)n5)CCN4c4nccc(C(F)(F)F)n4)c3)CN2c2nccc(C(F)(F)F)n2)no1
InChIInChI=1S/C42H38ClF6N13O3S/c1-23-16-29(58-65-23)31-17-24(21-62(31)40-53-10-5-34(57-40)42(47,48)49)25-18-32(66-22-25)36-27(6-11-61(36)39-52-9-4-33(56-39)41(44,45)46)28-3-8-51-38(55-28)60-14-12-59(13-15-60)35(63)20-54-37(64)30-19-26(43)2-7-50-30/h2-5,7-10,16,18-19,22,24,27,31,36H,6,11-15,17,20-21H2,1H3,(H,54,64)
InChIKeyAQHJQIDIEKCUCI-UHFFFAOYSA-N
XLogP7.05
TPSA175.39 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500954.36
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide?
The IUPAC name of 4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide (CID 129301642) is 4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide is Cc1cc(C2CC(c3csc(C4C(c5ccnc(N6CCN(C(=O)CNC(=O)c7cc(Cl)ccn7)CC6)n5)CCN4c4nccc(C(F)(F)F)n4)c3)CN2c2nccc(C(F)(F)F)n2)no1.
What is the InChIKey of 4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide?
The InChIKey is AQHJQIDIEKCUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38ClF6N13O3S/c1-23-16-29(58-65-23)31-17-24(21-62(31)40-53-10-5-34(57-40)42(47,48)49)25-18-32(66-22-25)36-27(6-11-61(36)39-52-9-4-33(56-39)41(44,45)46)28-3-8-51-38(55-28)60-14-12-59(13-15-60)35(63)20-54-37(64)30-19-26(43)2-7-50-30/h2-5,7-10,16,18-19,22,24,27,31,36H,6,11-15,17,20-21H2,1H3,(H,54,64).
What are the key properties of 4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide?
4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide has a molecular weight of 954.36 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-[4-[2-[4-[5-(5-methyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]thiophen-2-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethyl]pyridine-2-carboxamide is sourced from PubChem (CID 129301642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).